Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/416720/Gau-24500.inp" -scrdir="/scratch/webmo-13362/416720/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24501. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Sep-2019 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; ------- CHFClBr ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 F 1 B2 2 A1 Br 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Variables: B1 1.09 B2 1.49 B3 1.91 B4 1.76 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 estimate D2E/DX2 ! ! R2 R(1,3) 1.49 estimate D2E/DX2 ! ! R3 R(1,4) 1.91 estimate D2E/DX2 ! ! R4 R(1,5) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090000 3 9 0 1.404785 0.000000 -0.496667 4 35 0 -0.900383 -1.559508 -0.636667 5 17 0 -0.829672 1.437034 -0.586667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090000 0.000000 3 F 1.490000 2.119182 0.000000 4 Br 1.910000 2.494821 2.786659 0.000000 5 Cl 1.760000 2.358948 2.658189 2.997794 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561171 0.432682 0.451997 2 1 0 -0.618084 0.548430 1.534338 3 9 0 -0.826824 1.744635 -0.202456 4 35 0 1.182330 -0.178837 -0.032099 5 17 0 -1.762060 -0.740408 -0.076514 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7495901 2.0935574 1.5911563 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 195 primitive gaussians, 81 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 319.7325077822 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.53D-04 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7328495. 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) = -3170.41896158 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.93470-101.57484 -61.89762 -56.41861 -56.41450 Alpha occ. eigenvalues -- -56.41438 -24.70925 -10.39049 -9.49261 -8.61017 Alpha occ. eigenvalues -- -7.25694 -7.24648 -7.24609 -6.56489 -6.55103 Alpha occ. eigenvalues -- -6.55063 -2.68049 -2.67661 -2.67630 -2.66523 Alpha occ. eigenvalues -- -2.66523 -1.18676 -0.90551 -0.80972 -0.66669 Alpha occ. eigenvalues -- -0.52942 -0.50038 -0.48110 -0.39423 -0.38907 Alpha occ. eigenvalues -- -0.35009 -0.33595 -0.31159 -0.30230 Alpha virt. eigenvalues -- -0.03677 0.01478 0.03270 0.09456 0.24282 Alpha virt. eigenvalues -- 0.34694 0.37640 0.40456 0.41927 0.42211 Alpha virt. eigenvalues -- 0.43327 0.44730 0.46486 0.46919 0.49167 Alpha virt. eigenvalues -- 0.50617 0.57235 0.60630 0.69229 0.76193 Alpha virt. eigenvalues -- 0.80948 0.84226 0.88310 0.92231 0.97437 Alpha virt. eigenvalues -- 1.01512 1.12136 1.24849 1.29001 1.34970 Alpha virt. eigenvalues -- 1.52736 1.52832 1.58580 1.79176 1.86153 Alpha virt. eigenvalues -- 1.86943 1.87456 2.03647 2.11122 2.27310 Alpha virt. eigenvalues -- 2.29213 2.89589 3.95529 4.13848 4.29400 Alpha virt. eigenvalues -- 8.57970 72.79760 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.900162 0.350164 0.199687 0.264988 0.240675 2 H 0.350164 0.543191 -0.026131 -0.049730 -0.054960 3 F 0.199687 -0.026131 9.172422 -0.028556 -0.030598 4 Br 0.264988 -0.049730 -0.028556 34.923733 -0.079131 5 Cl 0.240675 -0.054960 -0.030598 -0.079131 16.887676 Mulliken charges: 1 1 C 0.044324 2 H 0.237466 3 F -0.286824 4 Br -0.031305 5 Cl 0.036339 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281790 3 F -0.286824 4 Br -0.031305 5 Cl 0.036339 Electronic spatial extent (au): = 639.9282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2679 Y= -0.5550 Z= 1.4076 Tot= 1.5366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8935 YY= -43.2445 ZZ= -39.4176 XY= 0.3117 XZ= -1.2970 YZ= 1.3750 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2917 YY= -2.0593 ZZ= 1.7676 XY= 0.3117 XZ= -1.2970 YZ= 1.3750 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.9471 YYY= 0.0865 ZZZ= 0.8014 XYY= 8.5142 XXY= -2.5910 XXZ= -2.8010 XZZ= 6.5170 YZZ= 2.8677 YYZ= -0.7702 XYZ= -1.0609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.8625 YYYY= -182.6197 ZZZZ= -53.6895 XXXY= -10.1672 XXXZ= -0.0748 YYYX= -6.8425 YYYZ= -1.0668 ZZZX= -2.1017 ZZZY= -0.2686 XXYY= -101.3349 XXZZ= -85.2265 YYZZ= -38.8904 XXYZ= 2.6009 YYXZ= 0.8439 ZZXY= -5.0197 N-N= 3.197325077822D+02 E-N=-8.194046987772D+03 KE= 3.152286070745D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051314244 0.004960776 -0.018258895 2 1 0.005798612 -0.000630413 -0.003493596 3 9 -0.061950856 0.000107026 0.023338860 4 35 0.000756296 -0.012001245 -0.001581945 5 17 0.004081705 0.007563856 -0.000004424 ------------------------------------------------------------------- Cartesian Forces: Max 0.061950856 RMS 0.022569853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066187442 RMS 0.018760351 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34813 R2 0.00000 0.33450 R3 0.00000 0.00000 0.17771 R4 0.00000 0.00000 0.00000 0.29539 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00238 D3 0.00000 0.00000 0.00238 D4 0.00000 0.00000 0.00000 0.00238 ITU= 0 Eigenvalues --- 0.05448 0.07241 0.10110 0.17771 0.21240 Eigenvalues --- 0.23513 0.29539 0.33450 0.34813 RFO step: Lambda=-1.55598840D-02 EMin= 5.44826429D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07397447 RMS(Int)= 0.00134725 Iteration 2 RMS(Cart)= 0.00107714 RMS(Int)= 0.00079623 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00079623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 -0.00349 0.00000 -0.00961 -0.00961 2.05020 R2 2.81569 -0.06619 0.00000 -0.18908 -0.18908 2.62661 R3 3.60938 0.00997 0.00000 0.05158 0.05158 3.66096 R4 3.32592 0.00425 0.00000 0.01368 0.01368 3.33960 A1 1.91063 -0.00027 0.00000 -0.04416 -0.04445 1.86618 A2 1.91063 -0.00396 0.00000 0.00078 -0.00130 1.90933 A3 1.91063 -0.00039 0.00000 0.01244 0.01117 1.92180 A4 1.91063 -0.00504 0.00000 -0.02244 -0.02214 1.88849 A5 1.91063 -0.00639 0.00000 -0.02379 -0.02369 1.88694 A6 1.91063 0.01606 0.00000 0.07717 0.07621 1.98685 D1 -2.09440 0.00585 0.00000 0.06735 0.06726 -2.02713 D2 2.09440 -0.00448 0.00000 -0.06104 -0.06136 2.03304 D3 -2.09440 -0.00474 0.00000 -0.05583 -0.05690 -2.15130 D4 2.09440 -0.00026 0.00000 0.00521 0.00446 2.09885 Item Value Threshold Converged? Maximum Force 0.066187 0.000450 NO RMS Force 0.018760 0.000300 NO Maximum Displacement 0.189479 0.001800 NO RMS Displacement 0.073997 0.001200 NO Predicted change in Energy=-8.258937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009131 0.005221 -0.013675 2 1 0 0.031501 -0.001681 1.070458 3 9 0 1.304518 0.002835 -0.467841 4 35 0 -0.867444 -1.616360 -0.635684 5 17 0 -0.784712 1.487511 -0.583258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084917 0.000000 3 F 1.389945 1.996736 0.000000 4 Br 1.937298 2.515196 2.714292 0.000000 5 Cl 1.767238 2.370373 2.565631 3.105416 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565423 0.428444 0.426557 2 1 0 -0.621233 0.609734 1.494763 3 9 0 -0.777450 1.649516 -0.202708 4 35 0 1.214173 -0.186468 -0.029560 5 17 0 -1.852073 -0.676451 -0.070303 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4449304 1.9673294 1.5574616 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 195 primitive gaussians, 81 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 319.2942313227 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.54D-04 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/416720/Gau-24501.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999932 0.004478 0.000241 0.010751 Ang= 1.33 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7328495. 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) = -3170.42871874 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032926347 0.002159565 -0.005873822 2 1 -0.005331286 -0.000672586 0.001628573 3 9 -0.020153064 -0.000901792 0.005254257 4 35 -0.003332170 -0.001904095 -0.000524526 5 17 -0.004109828 0.001318908 -0.000484482 ------------------------------------------------------------------- Cartesian Forces: Max 0.032926347 RMS 0.010402796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020761927 RMS 0.006055667 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.76D-03 DEPred=-8.26D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2993D-01 Trust test= 1.18D+00 RLast= 2.43D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34931 R2 0.00345 0.22595 R3 -0.00056 0.01520 0.17559 R4 0.00046 0.01318 -0.00190 0.29439 A1 -0.00087 -0.02382 0.00343 0.00179 0.15683 A2 0.00147 0.01311 -0.00194 -0.00031 0.00049 A3 0.00010 0.00485 -0.00069 -0.00042 0.00075 A4 0.00097 -0.00332 0.00041 0.00099 -0.00182 A5 0.00246 0.00952 -0.00149 0.00072 -0.00140 A6 -0.00349 0.01011 -0.00123 -0.00338 0.00622 D1 -0.00316 -0.02882 0.00427 0.00073 -0.00117 D2 0.00300 0.02735 -0.00406 -0.00069 0.00111 D3 0.00336 0.03071 -0.00455 -0.00078 0.00126 D4 0.00036 0.00336 -0.00050 -0.00009 0.00015 A2 A3 A4 A5 A6 A2 0.16118 A3 -0.00022 0.15983 A4 0.00167 0.00032 0.25048 A5 0.00289 0.00011 0.00215 0.25508 A6 -0.00586 -0.00107 -0.00182 -0.00767 0.25685 D1 -0.00249 0.00050 -0.00362 -0.00621 0.01271 D2 0.00237 -0.00047 0.00344 0.00589 -0.01206 D3 0.00265 -0.00053 0.00386 0.00660 -0.01353 D4 0.00028 -0.00006 0.00042 0.00071 -0.00146 D1 D2 D3 D4 D1 0.00755 D2 -0.00499 0.00711 D3 -0.00558 0.00529 0.00830 D4 -0.00059 0.00056 0.00063 0.00244 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05996 0.06742 0.10961 0.17165 0.21144 Eigenvalues --- 0.22953 0.26045 0.29748 0.34988 RFO step: Lambda=-2.70997750D-03 EMin= 5.99638998D-02 Quartic linear search produced a step of 0.19616. Iteration 1 RMS(Cart)= 0.02303835 RMS(Int)= 0.00114444 Iteration 2 RMS(Cart)= 0.00090428 RMS(Int)= 0.00078092 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00078092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05020 0.00143 -0.00188 0.00528 0.00340 2.05359 R2 2.62661 -0.02076 -0.03709 -0.06541 -0.10250 2.52411 R3 3.66096 0.00324 0.01012 0.01738 0.02750 3.68846 R4 3.33960 0.00307 0.00268 0.01163 0.01431 3.35391 A1 1.86618 0.00165 -0.00872 0.06755 0.05907 1.92525 A2 1.90933 -0.00012 -0.00026 -0.03482 -0.03686 1.87248 A3 1.92180 -0.00118 0.00219 -0.02383 -0.02304 1.89876 A4 1.88849 0.00063 -0.00434 0.01223 0.00831 1.89680 A5 1.88694 0.00327 -0.00465 0.02582 0.02094 1.90788 A6 1.98685 -0.00383 0.01495 -0.03824 -0.02431 1.96253 D1 -2.02713 -0.00225 0.01319 -0.06834 -0.05450 -2.08163 D2 2.03304 0.00320 -0.01204 0.08261 0.07031 2.10334 D3 -2.15130 0.00385 -0.01116 0.09188 0.07970 -2.07160 D4 2.09885 0.00065 0.00087 0.00927 0.00939 2.10824 Item Value Threshold Converged? Maximum Force 0.020762 0.000450 NO RMS Force 0.006056 0.000300 NO Maximum Displacement 0.069042 0.001800 NO RMS Displacement 0.023162 0.001200 NO Predicted change in Energy=-1.640334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027404 0.010053 -0.018786 2 1 0 0.015346 -0.004677 1.067763 3 9 0 1.285048 0.001068 -0.468619 4 35 0 -0.866976 -1.613307 -0.630750 5 17 0 -0.786091 1.484389 -0.579608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086715 0.000000 3 F 1.335702 1.993150 0.000000 4 Br 1.951849 2.500225 2.695126 0.000000 5 Cl 1.774813 2.360815 2.549937 3.099174 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574608 0.462919 0.413643 2 1 0 -0.612495 0.595475 1.491578 3 9 0 -0.769322 1.631010 -0.204216 4 35 0 1.211733 -0.187820 -0.028213 5 17 0 -1.848625 -0.675199 -0.067531 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5255336 1.9764209 1.5664259 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 195 primitive gaussians, 81 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 320.4652080834 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.54D-04 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/416720/Gau-24501.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002580 0.000219 0.000506 Ang= 0.30 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7328495. 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) = -3170.43017783 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001758902 -0.000286851 0.004144155 2 1 -0.001008021 -0.000070386 0.000834430 3 9 0.009066703 0.000101699 -0.002707045 4 35 -0.003069222 -0.002822127 -0.001035374 5 17 -0.003230558 0.003077665 -0.001236166 ------------------------------------------------------------------- Cartesian Forces: Max 0.009066703 RMS 0.003178092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009447834 RMS 0.003163305 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.46D-03 DEPred=-1.64D-03 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3925D-01 Trust test= 8.90D-01 RLast= 1.80D-01 DXMaxT set to 5.39D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34910 R2 0.01040 0.37700 R3 -0.00087 0.04290 0.17214 R4 0.00025 0.04863 -0.00437 0.29315 A1 -0.00260 0.05113 -0.00609 -0.00571 0.12742 A2 0.00242 -0.03341 0.00427 0.00454 0.01890 A3 0.00075 -0.01922 0.00271 0.00238 0.01127 A4 0.00073 0.02805 -0.00092 0.00063 -0.00694 A5 0.00161 0.03721 -0.00437 -0.00161 -0.01170 A6 -0.00235 -0.05575 0.00274 -0.00111 0.02165 D1 -0.00323 -0.00376 0.00166 -0.00089 -0.00798 D2 0.00290 -0.00767 -0.00174 0.00020 0.00716 D3 0.00332 -0.00311 -0.00190 0.00051 0.00818 D4 0.00043 0.00456 -0.00016 0.00031 0.00102 A2 A3 A4 A5 A6 A2 0.14950 A3 -0.00678 0.15609 A4 0.00481 0.00230 0.25053 A5 0.00906 0.00383 0.00028 0.25098 A6 -0.01507 -0.00685 -0.00031 -0.00154 0.24937 D1 0.00209 0.00296 -0.00423 -0.00801 0.01475 D2 -0.00179 -0.00275 0.00325 0.00730 -0.01265 D3 -0.00207 -0.00310 0.00400 0.00831 -0.01480 D4 -0.00028 -0.00034 0.00075 0.00100 -0.00214 D1 D2 D3 D4 D1 0.00555 D2 -0.00334 0.00622 D3 -0.00363 0.00399 0.00659 D4 -0.00028 0.00015 0.00022 0.00245 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05450 0.06702 0.10527 0.16294 0.21466 Eigenvalues --- 0.24298 0.28049 0.34780 0.42161 RFO step: Lambda=-3.23616040D-04 EMin= 5.45009893D-02 Quartic linear search produced a step of -0.12012. Iteration 1 RMS(Cart)= 0.01038646 RMS(Int)= 0.00006631 Iteration 2 RMS(Cart)= 0.00005004 RMS(Int)= 0.00004894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05359 0.00085 -0.00041 0.00213 0.00172 2.05532 R2 2.52411 0.00945 0.01231 0.00455 0.01687 2.54098 R3 3.68846 0.00408 -0.00330 0.02438 0.02108 3.70954 R4 3.35391 0.00443 -0.00172 0.01457 0.01285 3.36676 A1 1.92525 -0.00019 -0.00710 0.01077 0.00366 1.92891 A2 1.87248 0.00032 0.00443 -0.01069 -0.00616 1.86632 A3 1.89876 -0.00024 0.00277 -0.00733 -0.00447 1.89429 A4 1.89680 0.00128 -0.00100 0.00869 0.00767 1.90447 A5 1.90788 0.00142 -0.00252 0.00888 0.00639 1.91427 A6 1.96253 -0.00260 0.00292 -0.01026 -0.00727 1.95526 D1 -2.08163 -0.00065 0.00655 -0.01154 -0.00505 -2.08668 D2 2.10334 0.00047 -0.00845 0.01401 0.00558 2.10892 D3 -2.07160 0.00136 -0.00957 0.02441 0.01490 -2.05670 D4 2.10824 0.00089 -0.00113 0.01040 0.00932 2.11756 Item Value Threshold Converged? Maximum Force 0.009448 0.000450 NO RMS Force 0.003163 0.000300 NO Maximum Displacement 0.027693 0.001800 NO RMS Displacement 0.010399 0.001200 NO Predicted change in Energy=-1.854342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032222 0.010789 -0.019380 2 1 0 0.012742 -0.004852 1.067961 3 9 0 1.299703 0.002893 -0.468215 4 35 0 -0.876530 -1.618179 -0.630942 5 17 0 -0.793406 1.486876 -0.579425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087628 0.000000 3 F 1.344628 2.004038 0.000000 4 Br 1.963001 2.505973 2.718519 0.000000 5 Cl 1.781613 2.364108 2.568205 3.106594 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580285 0.468434 0.412695 2 1 0 -0.616169 0.592164 1.492667 3 9 0 -0.782795 1.646217 -0.203616 4 35 0 1.216649 -0.187304 -0.028224 5 17 0 -1.849394 -0.686063 -0.067557 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4019008 1.9648315 1.5518796 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 195 primitive gaussians, 81 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 318.8451686053 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.54D-04 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/416720/Gau-24501.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000187 -0.000010 -0.001575 Ang= -0.18 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7328495. 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) = -3170.43037338 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000725885 -0.000524239 0.001217723 2 1 0.000038935 -0.000131677 -0.000151748 3 9 0.000106937 0.000072589 -0.000193461 4 35 -0.000284874 0.000245837 -0.000244846 5 17 -0.000586882 0.000337491 -0.000627668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217723 RMS 0.000478500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001181082 RMS 0.000445221 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.96D-04 DEPred=-1.85D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 9.0691D-01 1.1565D-01 Trust test= 1.05D+00 RLast= 3.86D-02 DXMaxT set to 5.39D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.35022 R2 0.01477 0.39320 R3 0.00151 0.04572 0.17642 R4 0.00051 0.03816 -0.01015 0.27808 A1 -0.00686 0.02809 -0.00883 -0.01175 0.11222 A2 0.00646 -0.00889 0.01268 0.01544 0.02562 A3 0.00068 -0.01860 -0.00071 0.00179 0.01684 A4 -0.00293 0.00015 -0.01919 -0.02080 -0.01490 A5 0.00028 0.02321 -0.01322 -0.01464 -0.02304 A6 0.00123 -0.02913 0.01720 0.01833 0.04354 D1 -0.00448 -0.00739 0.00573 0.00303 -0.00702 D2 0.00438 -0.00304 -0.00609 -0.00358 0.00715 D3 0.00812 0.02149 0.00755 0.00866 0.00752 D4 0.00374 0.02453 0.01364 0.01223 0.00037 A2 A3 A4 A5 A6 A2 0.14588 A3 -0.01046 0.15557 A4 0.01326 0.00665 0.23570 A5 0.01937 0.00712 -0.01286 0.24092 A6 -0.03122 -0.01434 0.01752 0.01471 0.22173 D1 -0.00111 0.00295 -0.00208 -0.00853 0.01672 D2 0.00097 -0.00298 0.00180 0.00865 -0.01627 D3 0.00110 -0.00616 0.00472 0.01417 -0.02203 D4 0.00013 -0.00318 0.00292 0.00552 -0.00576 D1 D2 D3 D4 D1 0.00775 D2 -0.00577 0.00883 D3 -0.00778 0.00813 0.01612 D4 -0.00201 0.00168 0.00562 0.00632 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05002 0.06985 0.10472 0.15994 0.21491 Eigenvalues --- 0.23698 0.28174 0.34723 0.42255 RFO step: Lambda=-1.41142752D-05 EMin= 5.00240502D-02 Quartic linear search produced a step of 0.05753. Iteration 1 RMS(Cart)= 0.00342625 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05532 -0.00015 0.00010 -0.00055 -0.00045 2.05487 R2 2.54098 0.00016 0.00097 -0.00125 -0.00028 2.54070 R3 3.70954 0.00000 0.00121 0.00036 0.00157 3.71111 R4 3.36676 0.00075 0.00074 0.00276 0.00350 3.37026 A1 1.92891 -0.00011 0.00021 0.00184 0.00205 1.93096 A2 1.86632 0.00027 -0.00035 0.00138 0.00103 1.86734 A3 1.89429 0.00058 -0.00026 0.00365 0.00339 1.89767 A4 1.90447 0.00040 0.00044 0.00008 0.00051 1.90498 A5 1.91427 0.00004 0.00037 -0.00087 -0.00051 1.91377 A6 1.95526 -0.00118 -0.00042 -0.00595 -0.00638 1.94888 D1 -2.08668 -0.00024 -0.00029 -0.00303 -0.00331 -2.09000 D2 2.10892 0.00025 0.00032 0.00398 0.00430 2.11322 D3 -2.05670 0.00000 0.00086 -0.00048 0.00038 -2.05632 D4 2.11756 -0.00025 0.00054 -0.00446 -0.00391 2.11365 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.005441 0.001800 NO RMS Displacement 0.003431 0.001200 NO Predicted change in Energy=-7.589278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033970 0.010756 -0.017047 2 1 0 0.014302 -0.005881 1.070039 3 9 0 1.300470 0.003414 -0.468212 4 35 0 -0.878486 -1.615686 -0.632476 5 17 0 -0.795525 1.484923 -0.582304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 F 1.344479 2.005125 0.000000 4 Br 1.963834 2.507409 2.719616 0.000000 5 Cl 1.783465 2.368238 2.569257 3.102124 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580577 0.472125 0.415140 2 1 0 -0.615414 0.597668 1.494697 3 9 0 -0.784609 1.647266 -0.205375 4 35 0 1.215360 -0.187147 -0.028271 5 17 0 -1.845720 -0.688568 -0.067511 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3798008 1.9695806 1.5539499 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 195 primitive gaussians, 81 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 318.8889459578 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.54D-04 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/416720/Gau-24501.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000465 -0.000007 -0.000403 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=7328495. 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) = -3170.43038064 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000880 -0.000383529 -0.000174930 2 1 0.000082732 0.000091020 -0.000022040 3 9 -0.000013476 0.000055818 0.000144623 4 35 0.000008523 0.000094163 0.000048446 5 17 -0.000078658 0.000142528 0.000003901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383529 RMS 0.000130467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153074 RMS 0.000077914 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.26D-06 DEPred=-7.59D-06 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 9.0691D-01 3.2565D-02 Trust test= 9.57D-01 RLast= 1.09D-02 DXMaxT set to 5.39D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34990 R2 0.01441 0.38985 R3 0.00165 0.04813 0.18306 R4 0.00289 0.03545 -0.00554 0.26291 A1 -0.00784 0.02175 -0.00492 -0.01045 0.10711 A2 0.00863 -0.01587 0.00955 -0.00114 0.02525 A3 0.00181 -0.01577 0.00156 -0.00486 0.01623 A4 -0.00446 0.01581 -0.01515 -0.00515 -0.01545 A5 -0.00110 0.03158 -0.01101 -0.00247 -0.02519 A6 -0.00141 -0.02090 0.01236 0.04401 0.05411 D1 -0.00477 -0.01302 0.00603 0.00246 -0.00589 D2 0.00432 0.00614 -0.00484 0.00127 0.00597 D3 0.00981 0.01443 0.00488 -0.00409 0.00606 D4 0.00549 0.00829 0.00972 -0.00537 0.00009 A2 A3 A4 A5 A6 A2 0.13636 A3 -0.01973 0.15592 A4 0.01838 0.02120 0.24464 A5 0.02577 0.01693 -0.01046 0.23993 A6 -0.00717 -0.00654 -0.01244 -0.00564 0.17205 D1 -0.00037 -0.00097 -0.00923 -0.01296 0.02290 D2 0.00138 0.00473 0.01148 0.01389 -0.03018 D3 -0.00497 -0.01381 0.00686 0.01807 -0.00216 D4 -0.00635 -0.01854 -0.00462 0.00417 0.02802 D1 D2 D3 D4 D1 0.01209 D2 -0.01200 0.01772 D3 -0.00709 0.00795 0.01275 D4 0.00491 -0.00739 0.00242 0.01219 ITU= 1 1 1 1 0 Eigenvalues --- 0.05251 0.07629 0.10706 0.16216 0.20514 Eigenvalues --- 0.22117 0.28424 0.34658 0.41769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.84308703D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88218 0.11782 Iteration 1 RMS(Cart)= 0.00053696 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 -0.00002 0.00005 -0.00013 -0.00008 2.05479 R2 2.54070 -0.00006 0.00003 -0.00017 -0.00014 2.54056 R3 3.71111 -0.00010 -0.00019 -0.00036 -0.00054 3.71057 R4 3.37026 0.00015 -0.00041 0.00101 0.00060 3.37086 A1 1.93096 -0.00007 -0.00024 -0.00073 -0.00097 1.92999 A2 1.86734 0.00006 -0.00012 0.00064 0.00052 1.86786 A3 1.89767 -0.00008 -0.00040 -0.00024 -0.00064 1.89703 A4 1.90498 0.00008 -0.00006 0.00095 0.00089 1.90587 A5 1.91377 0.00004 0.00006 0.00018 0.00024 1.91401 A6 1.94888 -0.00003 0.00075 -0.00082 -0.00007 1.94882 D1 -2.09000 0.00001 0.00039 -0.00002 0.00037 -2.08963 D2 2.11322 -0.00011 -0.00051 -0.00093 -0.00144 2.11178 D3 -2.05632 -0.00001 -0.00004 -0.00016 -0.00020 -2.05652 D4 2.11365 0.00011 0.00046 0.00078 0.00124 2.11489 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-3.421527D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3445 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.9638 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.7835 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 110.636 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 106.9908 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 108.7287 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 109.1473 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 109.6507 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.6627 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -119.748 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 121.0786 -DE/DX = -0.0001 ! ! D3 D(2,1,5,4) -117.8183 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 121.1031 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033970 0.010756 -0.017047 2 1 0 0.014302 -0.005881 1.070039 3 9 0 1.300470 0.003414 -0.468212 4 35 0 -0.878486 -1.615686 -0.632476 5 17 0 -0.795525 1.484923 -0.582304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 F 1.344479 2.005125 0.000000 4 Br 1.963834 2.507409 2.719616 0.000000 5 Cl 1.783465 2.368238 2.569257 3.102124 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580577 0.472125 0.415140 2 1 0 -0.615414 0.597668 1.494697 3 9 0 -0.784609 1.647266 -0.205375 4 35 0 1.215360 -0.187147 -0.028271 5 17 0 -1.845720 -0.688568 -0.067511 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3798008 1.9695806 1.5539499 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92568-101.56892 -61.88862 -56.40956 -56.40555 Alpha occ. eigenvalues -- -56.40549 -24.74203 -10.39178 -9.48663 -8.60097 Alpha occ. eigenvalues -- -7.25083 -7.24047 -7.24029 -6.55546 -6.54187 Alpha occ. eigenvalues -- -6.54168 -2.67103 -2.66725 -2.66710 -2.65626 Alpha occ. eigenvalues -- -2.65626 -1.26113 -0.89068 -0.79942 -0.67655 Alpha occ. eigenvalues -- -0.56491 -0.52229 -0.51063 -0.40700 -0.39263 Alpha occ. eigenvalues -- -0.34608 -0.33005 -0.30513 -0.29904 Alpha virt. eigenvalues -- -0.04394 0.01433 0.09250 0.10879 0.24637 Alpha virt. eigenvalues -- 0.34993 0.38008 0.41583 0.42395 0.42769 Alpha virt. eigenvalues -- 0.44275 0.45390 0.46893 0.47341 0.49428 Alpha virt. eigenvalues -- 0.50996 0.56793 0.60009 0.70890 0.74598 Alpha virt. eigenvalues -- 0.81356 0.84593 0.88197 0.91020 0.97116 Alpha virt. eigenvalues -- 1.00204 1.11232 1.23959 1.29130 1.34660 Alpha virt. eigenvalues -- 1.50140 1.51958 1.55175 1.77638 1.81792 Alpha virt. eigenvalues -- 1.90439 2.01290 2.05683 2.14410 2.40414 Alpha virt. eigenvalues -- 2.42299 2.97752 4.04050 4.23017 4.29574 Alpha virt. eigenvalues -- 8.58499 72.72131 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.847150 0.353733 0.229632 0.261778 0.246805 2 H 0.353733 0.561849 -0.032267 -0.051404 -0.057006 3 F 0.229632 -0.032267 9.099520 -0.035073 -0.038635 4 Br 0.261778 -0.051404 -0.035073 34.959968 -0.065596 5 Cl 0.246805 -0.057006 -0.038635 -0.065596 16.907580 Mulliken charges: 1 1 C 0.060902 2 H 0.225096 3 F -0.223177 4 Br -0.069673 5 Cl 0.006852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.285998 3 F -0.223177 4 Br -0.069673 5 Cl 0.006852 Electronic spatial extent (au): = 651.3806 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0078 Y= 0.1915 Z= 1.2722 Tot= 1.2865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3543 YY= -42.2665 ZZ= -39.8033 XY= -0.3450 XZ= -1.1419 YZ= 1.2690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2129 YY= -1.1252 ZZ= 1.3381 XY= -0.3450 XZ= -1.1419 YZ= 1.2690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.7297 YYY= 2.2662 ZZZ= 0.4202 XYY= 7.9302 XXY= -1.9830 XXZ= -2.6007 XZZ= 6.9006 YZZ= 2.9047 YYZ= -0.6296 XYZ= -0.9615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.7854 YYYY= -165.6047 ZZZZ= -53.6715 XXXY= -10.3911 XXXZ= 0.3689 YYYX= -8.9547 YYYZ= -1.1728 ZZZX= -1.6497 ZZZY= -0.4564 XXYY= -103.7211 XXZZ= -90.8902 YYZZ= -36.2598 XXYZ= 2.3506 YYXZ= 0.6391 ZZXY= -5.1160 N-N= 3.188889459578D+02 E-N=-8.192473735653D+03 KE= 3.152433550680D+03 B after Tr= -0.005499 0.023383 -0.015435 Rot= 0.999988 -0.001126 -0.004158 0.002181 Ang= -0.55 deg. Final structure in terms of initial Z-matrix: C H,1,B1 F,1,B2,2,A1 Br,1,B3,2,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 Variables: B1=1.08739054 B2=1.34447904 B3=1.96383388 B4=1.78346458 A1=110.63599333 A2=106.99079649 A3=108.72873915 D1=118.78675828 D2=-120.47170429 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C1H1Br1Cl1F1\JZHOU\24-Sep-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CHFClBr\\0,1\C,0.0 339704561,0.0107561263,-0.0170468168\H,0.0143019218,-0.0058808475,1.07 00385299\F,1.3004696235,0.0034135327,-0.4682117935\Br,-0.8784857462,-1 .6156860035,-0.6324760953\Cl,-0.7955253746,1.4849227048,-0.5823038243\ \Version=ES64L-G16RevC.01\State=1-A\HF=-3170.4303806\RMSD=9.666e-09\RM SF=1.305e-04\Dipole=0.005136,-0.0238231,0.505564\Quadrupole=-0.98189,- 0.3103604,1.2922505,0.2485667,0.8177356,0.662148\PG=C01 [X(C1H1Br1Cl1F 1)]\\@ The archive entry for this job was punched. THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 1 minutes 23.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:13:03 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/416720/Gau-24501.chk" ------- CHFClBr ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0339704561,0.0107561263,-0.0170468168 H,0,0.0143019218,-0.0058808475,1.0700385299 F,0,1.3004696235,0.0034135327,-0.4682117935 Br,0,-0.8784857462,-1.6156860035,-0.6324760953 Cl,0,-0.7955253746,1.4849227048,-0.5823038243 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3445 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.9638 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.7835 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.636 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 106.9908 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 108.7287 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1473 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6507 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.6627 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -119.748 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 121.0786 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -117.8183 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 121.1031 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 6 0 0.033970 0.010756 -0.017047 2 1 0 0.014302 -0.005881 1.070039 3 9 0 1.300470 0.003414 -0.468212 4 35 0 -0.878486 -1.615686 -0.632476 5 17 0 -0.795525 1.484923 -0.582304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 F 1.344479 2.005125 0.000000 4 Br 1.963834 2.507409 2.719616 0.000000 5 Cl 1.783465 2.368238 2.569257 3.102124 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580577 0.472125 0.415140 2 1 0 -0.615414 0.597668 1.494697 3 9 0 -0.784609 1.647266 -0.205375 4 35 0 1.215360 -0.187147 -0.028271 5 17 0 -1.845720 -0.688568 -0.067511 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3798008 1.9695806 1.5539499 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 195 primitive gaussians, 81 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 318.8889459578 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.54D-04 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/416720/Gau-24501.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7328495. 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) = -3170.43038064 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 81 NOA= 34 NOB= 34 NVA= 47 NVB= 47 **** Warning!!: The largest alpha MO coefficient is 0.19667534D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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 canonical form, NReq=7326228. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 8.88D-15 5.56D-09 XBig12= 4.72D+01 3.50D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 8.88D-15 5.56D-09 XBig12= 5.13D+00 5.75D-01. 15 vectors produced by pass 2 Test12= 8.88D-15 5.56D-09 XBig12= 1.19D-01 9.34D-02. 15 vectors produced by pass 3 Test12= 8.88D-15 5.56D-09 XBig12= 7.82D-04 7.58D-03. 15 vectors produced by pass 4 Test12= 8.88D-15 5.56D-09 XBig12= 2.36D-06 3.63D-04. 15 vectors produced by pass 5 Test12= 8.88D-15 5.56D-09 XBig12= 4.10D-09 1.65D-05. 4 vectors produced by pass 6 Test12= 8.88D-15 5.56D-09 XBig12= 5.20D-12 4.66D-07. 1 vectors produced by pass 7 Test12= 8.88D-15 5.56D-09 XBig12= 5.36D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 95 with 15 vectors. Isotropic polarizability for W= 0.000000 37.64 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92569-101.56892 -61.88862 -56.40956 -56.40555 Alpha occ. eigenvalues -- -56.40549 -24.74203 -10.39178 -9.48663 -8.60097 Alpha occ. eigenvalues -- -7.25083 -7.24047 -7.24029 -6.55546 -6.54187 Alpha occ. eigenvalues -- -6.54168 -2.67103 -2.66725 -2.66710 -2.65626 Alpha occ. eigenvalues -- -2.65626 -1.26113 -0.89068 -0.79942 -0.67655 Alpha occ. eigenvalues -- -0.56491 -0.52229 -0.51063 -0.40700 -0.39263 Alpha occ. eigenvalues -- -0.34608 -0.33005 -0.30513 -0.29904 Alpha virt. eigenvalues -- -0.04394 0.01433 0.09250 0.10879 0.24637 Alpha virt. eigenvalues -- 0.34993 0.38008 0.41583 0.42395 0.42769 Alpha virt. eigenvalues -- 0.44275 0.45390 0.46893 0.47341 0.49428 Alpha virt. eigenvalues -- 0.50996 0.56793 0.60009 0.70890 0.74598 Alpha virt. eigenvalues -- 0.81356 0.84593 0.88197 0.91020 0.97116 Alpha virt. eigenvalues -- 1.00204 1.11232 1.23959 1.29130 1.34660 Alpha virt. eigenvalues -- 1.50140 1.51958 1.55175 1.77638 1.81792 Alpha virt. eigenvalues -- 1.90439 2.01290 2.05683 2.14410 2.40414 Alpha virt. eigenvalues -- 2.42299 2.97752 4.04050 4.23017 4.29574 Alpha virt. eigenvalues -- 8.58499 72.72131 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.847149 0.353733 0.229632 0.261778 0.246805 2 H 0.353733 0.561849 -0.032267 -0.051404 -0.057006 3 F 0.229632 -0.032267 9.099520 -0.035073 -0.038635 4 Br 0.261778 -0.051404 -0.035073 34.959968 -0.065596 5 Cl 0.246805 -0.057006 -0.038635 -0.065596 16.907580 Mulliken charges: 1 1 C 0.060902 2 H 0.225096 3 F -0.223177 4 Br -0.069673 5 Cl 0.006852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.285998 3 F -0.223177 4 Br -0.069673 5 Cl 0.006852 APT charges: 1 1 C 1.252000 2 H -0.067906 3 F -0.529945 4 Br -0.283020 5 Cl -0.371130 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.184094 3 F -0.529945 4 Br -0.283020 5 Cl -0.371130 Electronic spatial extent (au): = 651.3806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0078 Y= 0.1915 Z= 1.2722 Tot= 1.2865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3543 YY= -42.2665 ZZ= -39.8033 XY= -0.3450 XZ= -1.1419 YZ= 1.2690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2129 YY= -1.1252 ZZ= 1.3381 XY= -0.3450 XZ= -1.1419 YZ= 1.2690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.7297 YYY= 2.2662 ZZZ= 0.4202 XYY= 7.9302 XXY= -1.9830 XXZ= -2.6007 XZZ= 6.9006 YZZ= 2.9047 YYZ= -0.6296 XYZ= -0.9615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.7854 YYYY= -165.6047 ZZZZ= -53.6715 XXXY= -10.3911 XXXZ= 0.3689 YYYX= -8.9547 YYYZ= -1.1728 ZZZX= -1.6497 ZZZY= -0.4564 XXYY= -103.7211 XXZZ= -90.8902 YYZZ= -36.2598 XXYZ= 2.3506 YYXZ= 0.6391 ZZXY= -5.1160 N-N= 3.188889459578D+02 E-N=-8.192473739765D+03 KE= 3.152433551457D+03 Exact polarizability: 52.301 2.095 33.286 -0.330 2.014 27.341 Approx polarizability: 78.183 1.504 53.349 -0.796 3.265 40.793 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1361 0.0167 0.0213 0.0223 2.5590 4.2980 Low frequencies --- 221.6873 304.9927 417.4928 Diagonal vibrational polarizability: 14.3736032 5.6775798 0.9264472 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 A A A Frequencies -- 221.6873 304.9927 417.4928 Red. masses -- 26.8441 20.9613 17.7683 Frc consts -- 0.7773 1.1488 1.8247 IR Inten -- 0.0646 0.4578 1.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.36 0.07 0.11 -0.24 0.11 -0.15 0.28 -0.35 2 1 -0.00 0.46 0.06 -0.18 -0.21 0.10 -0.20 0.06 -0.34 3 9 0.01 0.34 0.02 0.83 -0.20 -0.04 0.18 0.63 0.11 4 35 -0.30 -0.10 -0.01 -0.18 0.16 -0.01 0.07 -0.03 0.01 5 17 0.64 -0.11 -0.02 -0.07 -0.17 0.01 -0.21 -0.36 0.05 4 5 6 A A A Frequencies -- 642.4405 749.7795 1133.9458 Red. masses -- 5.5199 7.9832 9.5761 Frc consts -- 1.3423 2.6442 7.2548 IR Inten -- 73.9655 209.8004 185.8025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.21 0.43 0.58 0.30 0.28 -0.11 0.56 -0.36 2 1 -0.51 0.44 0.41 0.43 0.43 0.28 0.06 0.47 -0.35 3 9 0.06 -0.02 -0.07 -0.08 -0.02 -0.04 0.07 -0.37 0.23 4 35 0.05 -0.02 -0.04 -0.02 -0.00 0.00 -0.00 -0.00 0.00 5 17 -0.01 -0.03 -0.04 -0.13 -0.10 -0.09 0.00 -0.00 0.00 7 8 9 A A A Frequencies -- 1235.9187 1348.7232 3181.1491 Red. masses -- 1.0990 1.1383 1.0893 Frc consts -- 0.9891 1.2200 6.4951 IR Inten -- 84.4376 23.4249 5.1084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 0.02 0.00 -0.10 -0.02 0.00 -0.01 -0.09 2 1 0.99 0.02 0.05 -0.01 0.98 -0.14 -0.03 0.11 0.99 3 9 0.01 0.01 -0.01 -0.00 0.01 0.03 0.00 0.00 0.00 4 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 17 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 145.89342 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.883631 916.307344 1161.389603 X 0.999948 0.009365 -0.003994 Y -0.009297 0.999818 0.016653 Z 0.004149 -0.016615 0.999853 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30618 0.09452 0.07458 Rotational constants (GHZ): 6.37980 1.96958 1.55395 Zero-point vibrational energy 55244.3 (Joules/Mol) 13.20371 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 318.96 438.82 600.68 924.33 1078.77 (Kelvin) 1631.50 1778.21 1940.51 4576.96 Zero-point correction= 0.021041 (Hartree/Particle) Thermal correction to Energy= 0.025386 Thermal correction to Enthalpy= 0.026330 Thermal correction to Gibbs Free Energy= -0.008367 Sum of electronic and zero-point Energies= -3170.409339 Sum of electronic and thermal Energies= -3170.404995 Sum of electronic and thermal Enthalpies= -3170.404051 Sum of electronic and thermal Free Energies= -3170.438748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.930 13.107 73.026 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.844 Rotational 0.889 2.981 27.201 Vibrational 14.152 7.146 4.982 Vibration 1 0.648 1.808 1.945 Vibration 2 0.696 1.664 1.389 Vibration 3 0.781 1.432 0.901 Q Log10(Q) Ln(Q) Total Bot 0.705642D+04 3.848584 8.861693 Total V=0 0.336489D+14 13.526971 31.147002 Vib (Bot) 0.518702D-09 -9.285082 -21.379692 Vib (Bot) 1 0.891630D+00 -0.049815 -0.114704 Vib (Bot) 2 0.621781D+00 -0.206362 -0.475167 Vib (Bot) 3 0.421385D+00 -0.375321 -0.864209 Vib (V=0) 0.247346D+01 0.393305 0.905618 Vib (V=0) 1 0.152225D+01 0.182487 0.420193 Vib (V=0) 2 0.129788D+01 0.113234 0.260732 Vib (V=0) 3 0.115388D+01 0.062162 0.143134 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.692640D+08 7.840507 18.053436 Rotational 0.196408D+06 5.293159 12.187949 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000919 -0.000383452 -0.000174914 2 1 0.000082726 0.000091002 -0.000022055 3 9 -0.000013506 0.000055801 0.000144629 4 35 0.000008515 0.000094147 0.000048441 5 17 -0.000078654 0.000142501 0.000003899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383452 RMS 0.000130447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153051 RMS 0.000077907 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. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.35589 R2 0.01197 0.40137 R3 0.00295 0.03453 0.15509 R4 0.00462 0.04012 0.02565 0.19975 A1 0.00177 0.00944 -0.00195 -0.00790 0.02791 A2 -0.00150 -0.00193 0.00956 -0.01716 -0.00866 A3 0.00016 -0.01516 -0.01512 0.01433 -0.01286 A4 -0.00029 0.00723 0.00942 -0.01772 -0.00882 A5 -0.00035 0.01772 -0.01465 0.01378 -0.02476 A6 0.00022 -0.01779 0.01324 0.01393 0.02847 D1 -0.00110 -0.01413 -0.00836 0.02903 -0.02347 D2 0.00206 0.01298 -0.02073 0.00765 0.01108 D3 0.00161 0.02245 -0.01010 0.00382 0.00184 D4 -0.00045 0.00947 0.01063 -0.00383 -0.00925 A2 A3 A4 A5 A6 A2 0.04449 A3 -0.02281 0.09372 A4 0.00339 0.03050 0.07102 A5 0.02697 -0.05033 -0.04663 0.13818 A6 -0.04372 -0.03746 -0.04866 -0.04758 0.15075 D1 -0.01709 0.01166 -0.03051 0.03971 0.01793 D2 -0.00830 0.01172 -0.02035 0.02284 -0.01747 D3 -0.01441 -0.00862 0.00554 0.02668 -0.01215 D4 -0.00611 -0.02034 0.02589 0.00385 0.00532 D1 D2 D3 D4 D1 0.05461 D2 0.00275 0.03481 D3 0.00304 0.01320 0.03033 D4 0.00029 -0.02162 0.01713 0.03875 ITU= 0 Eigenvalues --- 0.05206 0.07655 0.08339 0.16105 0.18811 Eigenvalues --- 0.22575 0.23341 0.35351 0.42285 Angle between quadratic step and forces= 21.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060186 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 -0.00002 0.00000 -0.00005 -0.00005 2.05482 R2 2.54070 -0.00006 0.00000 -0.00013 -0.00013 2.54057 R3 3.71111 -0.00010 0.00000 -0.00142 -0.00142 3.70969 R4 3.37026 0.00015 0.00000 0.00130 0.00130 3.37156 A1 1.93096 -0.00007 0.00000 -0.00092 -0.00092 1.93004 A2 1.86734 0.00006 0.00000 0.00100 0.00100 1.86835 A3 1.89767 -0.00008 0.00000 -0.00109 -0.00109 1.89658 A4 1.90498 0.00008 0.00000 0.00099 0.00099 1.90597 A5 1.91377 0.00004 0.00000 -0.00002 -0.00002 1.91375 A6 1.94888 -0.00003 0.00000 0.00003 0.00003 1.94891 D1 -2.09000 0.00001 0.00000 -0.00002 -0.00002 -2.09002 D2 2.11322 -0.00011 0.00000 -0.00182 -0.00182 2.11140 D3 -2.05632 -0.00001 0.00000 -0.00057 -0.00057 -2.05688 D4 2.11365 0.00011 0.00000 0.00125 0.00125 2.11490 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-4.895753D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3445 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.9638 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.7835 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 110.636 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 106.9908 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 108.7287 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 109.1473 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 109.6507 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.6627 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -119.748 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 121.0786 -DE/DX = -0.0001 ! ! D3 D(2,1,5,4) -117.8183 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 121.1031 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.506151D+00 0.128651D+01 0.429133D+01 x 0.513643D-02 0.130555D-01 0.435485D-01 y -0.238215D-01 -0.605483D-01 -0.201968D+00 z 0.505564D+00 0.128502D+01 0.428635D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.376425D+02 0.557805D+01 0.620641D+01 aniso 0.231437D+02 0.342955D+01 0.381588D+01 xx 0.325144D+02 0.481814D+01 0.536091D+01 yx 0.145742D+01 0.215967D+00 0.240296D+00 yy 0.523837D+02 0.776246D+01 0.863691D+01 zx 0.279515D+01 0.414198D+00 0.460858D+00 zy 0.775354D+00 0.114896D+00 0.127839D+00 zz 0.280294D+02 0.415353D+01 0.462143D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.06452331 0.01880283 -0.03248164 1 0.00650257 0.08407295 2.02053210 9 2.46638523 -0.03461124 -0.85913051 35 -1.64861250 -3.10646861 -1.06697093 17 -1.49141031 2.75083933 -1.24644086 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.506151D+00 0.128651D+01 0.429133D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.506151D+00 0.128651D+01 0.429133D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.376425D+02 0.557805D+01 0.620641D+01 aniso 0.231437D+02 0.342955D+01 0.381588D+01 xx 0.324579D+02 0.480977D+01 0.535159D+01 yx 0.158630D+01 0.235065D+00 0.261545D+00 yy 0.524034D+02 0.776539D+01 0.864016D+01 zx 0.276868D+01 0.410277D+00 0.456494D+00 zy -0.356294D+00 -0.527973D-01 -0.587449D-01 zz 0.280662D+02 0.415898D+01 0.462749D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C1H1Br1Cl1F1\JZHOU\24-Sep-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\CHFClBr\\0,1\C,0.0339704561,0.0107561263,-0.0170468168\H,0.01430 19218,-0.0058808475,1.0700385299\F,1.3004696235,0.0034135327,-0.468211 7935\Br,-0.8784857462,-1.6156860035,-0.6324760953\Cl,-0.7955253746,1.4 849227048,-0.5823038243\\Version=ES64L-G16RevC.01\State=1-A\HF=-3170.4 303806\RMSD=4.959e-09\RMSF=1.304e-04\ZeroPoint=0.0210415\Thermal=0.025 3859\ETot=-3170.4049947\HTot=-3170.4040505\GTot=-3170.4387477\Dipole=0 .0051364,-0.0238215,0.5055642\DipoleDeriv=1.4195396,0.0601001,0.113862 8,0.0547837,1.8516815,0.0216583,-0.042202,-0.0312798,0.4847791,-0.0112 932,-0.0159892,-0.0637617,-0.018716,-0.1579286,-0.0144397,-0.0192295,- 0.0019701,-0.0344949,-1.0136332,-0.0783854,0.0316064,-0.0322039,-0.377 7584,0.002991,0.2163882,0.011174,-0.1984445,-0.1738163,-0.196382,-0.04 47254,-0.1763058,-0.5625818,-0.078907,-0.0757572,-0.1518525,-0.1126604 ,-0.2207969,0.2306565,-0.0369821,0.1724419,-0.7534127,0.0686974,-0.079 1996,0.1739285,-0.1391792\Polar=32.5144368,1.4574185,52.3837043,2.7951 482,0.7753538,28.0294086\Quadrupole=-0.9818895,-0.3103609,1.2922505,0. 2485652,0.8177357,0.6621474\PG=C01 [X(C1H1Br1Cl1F1)]\NImag=0\\0.391739 10,-0.00848209,0.24384777,-0.05573483,-0.01434937,0.57044831,-0.045310 48,0.00105533,-0.01285050,0.06267171,0.00057042,-0.03788541,-0.0001392 6,-0.00187909,0.05484240,0.00244947,0.00547997,-0.34801006,-0.00859884 ,-0.00596116,0.35556226,-0.27524254,0.00029724,0.10782162,-0.01713319, 0.00014460,0.01025056,0.35875261,-0.00289412,-0.05680032,0.00231755,-0 .00006902,0.00775194,-0.00020705,-0.00388089,0.06202031,0.07633423,0.0 0171192,-0.11207160,0.04426381,0.00046337,-0.00522629,-0.11416103,-0.0 0115843,0.09607428,-0.02935013,-0.01514309,-0.01741285,-0.00033370,-0. 00919387,-0.00177636,-0.03046848,-0.02566674,-0.00276624,0.05379711,-0 .01606719,-0.05993850,-0.03286088,-0.00749012,-0.01180848,-0.00282677, -0.02482364,-0.00630979,0.00271825,0.04953152,0.11389160,-0.01007236,- 0.01973597,-0.04832567,-0.01021717,-0.02007777,-0.00085079,-0.00203316 ,0.00337112,0.00943718,0.01986468,0.03495796,0.03362915,-0.04183595,0. 02227261,-0.02182344,0.00010565,0.01035794,-0.00232482,-0.03590840,0.0 3251077,-0.00367077,0.00635519,-0.00115057,0.00245801,0.07128352,0.026 87298,-0.08922354,0.04503197,0.00838290,-0.01290046,0.00351501,0.02826 269,-0.00666215,-0.00373510,0.00047218,-0.03583484,0.00148467,-0.06399 075,0.14462099,-0.01297651,0.02689346,-0.06204098,-0.01259730,0.025714 82,-0.00147511,-0.00187799,-0.00432318,0.01178643,0.00209078,-0.001988 55,0.00611014,0.02536102,-0.04629654,0.04561952\\-0.00000092,0.0003834 5,0.00017491,-0.00008273,-0.00009100,0.00002206,0.00001351,-0.00005580 ,-0.00014463,-0.00000851,-0.00009415,-0.00004844,0.00007865,-0.0001425 0,-0.00000390\\\@ The archive entry for this job was punched. "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 1 minutes 8.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:13:37 2019.