Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535864/Gau-14667.inp" -scrdir="/scratch/webmo-13362/535864/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14668. 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). 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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 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #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; ------------------------- C3H7Cl isopropyl chloride ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 Cl 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.76 B7 1.09 B8 1.09 B9 1.09 B10 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 -120. D6 180. D7 -60. D8 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,9) 1.09 estimate D2E/DX2 ! ! R3 R(1,10) 1.09 estimate D2E/DX2 ! ! R4 R(1,11) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.76 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,11) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,8) -180.0 estimate D2E/DX2 ! ! D7 D(11,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(11,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(11,1,2,8) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D16 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(8,2,3,5) 60.0 estimate D2E/DX2 ! ! D18 D(8,2,3,6) 180.0 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= 56 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 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 17 0 -0.829672 1.437034 2.126667 8 1 0 -0.513831 -0.889981 1.903333 9 1 0 -1.027662 0.000000 -0.363333 10 1 0 0.513831 0.889981 -0.363333 11 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 Cl 2.697431 1.760000 2.697431 2.881730 3.663345 8 H 2.163046 1.090000 2.163046 2.488748 2.488748 9 H 1.090000 2.163046 3.462461 4.294772 3.737486 10 H 1.090000 2.163046 2.740870 3.737486 3.080996 11 H 1.090000 2.163046 2.740870 3.737486 2.514809 6 7 8 9 10 6 H 0.000000 7 Cl 2.881730 0.000000 8 H 3.059760 2.358948 0.000000 9 H 3.737486 2.881730 2.488748 0.000000 10 H 2.514809 2.881730 3.059760 1.779963 0.000000 11 H 3.080996 3.663345 2.488748 1.779963 1.779963 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(CHCl),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560467 -0.904378 1.257405 2 6 0 0.560467 -0.015259 0.000000 3 6 0 0.560467 -0.904378 -1.257405 4 1 0 0.560467 -0.275066 -2.147386 5 1 0 1.450448 -1.533690 -1.257405 6 1 0 -0.329515 -1.533690 -1.257405 7 17 0 -0.876567 1.000878 -0.000000 8 1 0 1.450448 0.614053 -0.000000 9 1 0 0.560467 -0.275066 2.147386 10 1 0 -0.329515 -1.533690 1.257405 11 1 0 1.450448 -1.533690 1.257405 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1751632 4.6349905 3.2722288 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.2515174028 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 78 RedAO= T EigKep= 5.82D-03 NBF= 48 30 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 48 30 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=15577735. 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) = -578.740214666 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0044 ********************************************************************** 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") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52796 -10.24762 -10.18649 -10.18648 -9.44555 Alpha occ. eigenvalues -- -7.20916 -7.19971 -7.19965 -0.86951 -0.75310 Alpha occ. eigenvalues -- -0.69683 -0.58616 -0.47966 -0.45140 -0.42822 Alpha occ. eigenvalues -- -0.39921 -0.37361 -0.36673 -0.35748 -0.29135 Alpha occ. eigenvalues -- -0.28845 Alpha virt. eigenvalues -- 0.04722 0.09232 0.13253 0.14800 0.15102 Alpha virt. eigenvalues -- 0.16769 0.18404 0.18991 0.19817 0.22303 Alpha virt. eigenvalues -- 0.38676 0.44179 0.47120 0.47353 0.50405 Alpha virt. eigenvalues -- 0.50514 0.54256 0.57570 0.60113 0.66657 Alpha virt. eigenvalues -- 0.68884 0.72271 0.75936 0.86225 0.87914 Alpha virt. eigenvalues -- 0.88419 0.89823 0.90397 0.91304 0.91642 Alpha virt. eigenvalues -- 0.94402 0.98067 1.00209 1.02737 1.06435 Alpha virt. eigenvalues -- 1.18350 1.40827 1.46115 1.50290 1.57329 Alpha virt. eigenvalues -- 1.76016 1.87968 1.90857 1.96839 2.03432 Alpha virt. eigenvalues -- 2.10307 2.22233 2.24570 2.26465 2.36716 Alpha virt. eigenvalues -- 2.39708 2.52229 2.65434 4.10286 4.26547 Alpha virt. eigenvalues -- 4.28914 4.46239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130745 0.359767 -0.054626 0.005419 -0.003663 -0.005956 2 C 0.359767 5.059250 0.359767 -0.033678 -0.026721 -0.037400 3 C -0.054626 0.359767 5.130745 0.375740 0.360704 0.379137 4 H 0.005419 -0.033678 0.375740 0.547023 -0.027528 -0.027085 5 H -0.003663 -0.026721 0.360704 -0.027528 0.567453 -0.027923 6 H -0.005956 -0.037400 0.379137 -0.027085 -0.027923 0.544899 7 Cl -0.072549 0.246027 -0.072549 0.000302 0.005604 0.000423 8 H -0.045494 0.377839 -0.045494 -0.003270 -0.001589 0.005235 9 H 0.375740 -0.033678 0.005419 -0.000199 -0.000050 -0.000015 10 H 0.379137 -0.037400 -0.005956 -0.000015 -0.000092 0.005462 11 H 0.360704 -0.026721 -0.003663 -0.000050 0.002715 -0.000092 7 8 9 10 11 1 C -0.072549 -0.045494 0.375740 0.379137 0.360704 2 C 0.246027 0.377839 -0.033678 -0.037400 -0.026721 3 C -0.072549 -0.045494 0.005419 -0.005956 -0.003663 4 H 0.000302 -0.003270 -0.000199 -0.000015 -0.000050 5 H 0.005604 -0.001589 -0.000050 -0.000092 0.002715 6 H 0.000423 0.005235 -0.000015 0.005462 -0.000092 7 Cl 17.006368 -0.048962 0.000302 0.000423 0.005604 8 H -0.048962 0.580356 -0.003270 0.005235 -0.001589 9 H 0.000302 -0.003270 0.547023 -0.027085 -0.027528 10 H 0.000423 0.005235 -0.027085 0.544899 -0.027923 11 H 0.005604 -0.001589 -0.027528 -0.027923 0.567453 Mulliken charges: 1 1 C -0.429224 2 C -0.207052 3 C -0.429224 4 H 0.163341 5 H 0.151089 6 H 0.163315 7 Cl -0.070995 8 H 0.181004 9 H 0.163341 10 H 0.163315 11 H 0.151089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048521 2 C -0.026047 3 C 0.048521 7 Cl -0.070995 Electronic spatial extent (au): = 420.4866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5790 Y= -1.2663 Z= 0.0000 Tot= 2.0240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4891 YY= -33.5668 ZZ= -32.7561 XY= 0.6743 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4482 YY= -0.6295 ZZ= 0.1813 XY= 0.6743 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7876 YYY= 1.9412 ZZZ= 0.0000 XYY= -0.8162 XXY= 1.1670 XXZ= 0.0000 XZZ= -0.3456 YZZ= 1.6943 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.9544 YYYY= -207.8575 ZZZZ= -200.4538 XXXY= 51.3100 XXXZ= -0.0000 YYYX= 54.4981 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.0326 XXZZ= -60.4132 YYZZ= -69.8792 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.8101 N-N= 1.672515174028D+02 E-N=-1.701946389943D+03 KE= 5.762183894254D+02 Symmetry A' KE= 4.892166067396D+02 Symmetry A" KE= 8.700178268585D+01 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 6 -0.006924611 0.000124713 0.011380381 2 6 0.029424630 -0.016581287 -0.020806355 3 6 -0.013037730 0.000124713 0.002735126 4 1 0.003913149 0.000111950 0.002818207 5 1 0.002677563 -0.002843081 -0.000471316 6 1 0.003049499 0.001682472 0.000185796 7 17 -0.015132890 0.017340092 0.010700569 8 1 -0.004795173 0.001089087 0.003390699 9 1 -0.001352648 0.000111950 -0.004628754 10 1 0.000841330 0.001682472 -0.002937027 11 1 0.001336882 -0.002843081 -0.002367325 ------------------------------------------------------------------- Cartesian Forces: Max 0.029424630 RMS 0.009062553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024858397 RMS 0.004506052 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.04556 0.05255 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.08673 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.23246 0.28519 0.28519 0.29539 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 RFO step: Lambda=-4.71343309D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03523921 RMS(Int)= 0.00079639 Iteration 2 RMS(Cart)= 0.00099842 RMS(Int)= 0.00038224 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00038224 ClnCor: largest displacement from symmetrization is 5.61D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00145 0.00000 -0.00499 -0.00499 2.90519 R2 2.05980 0.00282 0.00000 0.00799 0.00799 2.06779 R3 2.05980 0.00275 0.00000 0.00779 0.00779 2.06759 R4 2.05980 0.00374 0.00000 0.01060 0.01060 2.07040 R5 2.91018 -0.00145 0.00000 -0.00499 -0.00499 2.90519 R6 3.32592 0.02486 0.00000 0.08283 0.08283 3.40875 R7 2.05980 0.00250 0.00000 0.00709 0.00709 2.06689 R8 2.05980 0.00282 0.00000 0.00799 0.00799 2.06779 R9 2.05980 0.00374 0.00000 0.01060 0.01060 2.07040 R10 2.05980 0.00275 0.00000 0.00779 0.00779 2.06759 A1 1.91063 0.00512 0.00000 0.03272 0.03252 1.94315 A2 1.91063 0.00202 0.00000 0.01208 0.01193 1.92256 A3 1.91063 0.00032 0.00000 0.00050 0.00046 1.91110 A4 1.91063 -0.00321 0.00000 -0.01656 -0.01687 1.89377 A5 1.91063 -0.00268 0.00000 -0.01588 -0.01595 1.89468 A6 1.91063 -0.00158 0.00000 -0.01286 -0.01285 1.89779 A7 1.91063 0.00774 0.00000 0.05505 0.05392 1.96456 A8 1.91063 -0.00071 0.00000 0.01401 0.01254 1.92317 A9 1.91063 -0.00191 0.00000 -0.00711 -0.00721 1.90342 A10 1.91063 -0.00071 0.00000 0.01401 0.01254 1.92317 A11 1.91063 -0.00191 0.00000 -0.00711 -0.00721 1.90342 A12 1.91063 -0.00251 0.00000 -0.06886 -0.06879 1.84184 A13 1.91063 0.00512 0.00000 0.03272 0.03252 1.94315 A14 1.91063 0.00032 0.00000 0.00050 0.00046 1.91110 A15 1.91063 0.00202 0.00000 0.01208 0.01193 1.92256 A16 1.91063 -0.00268 0.00000 -0.01588 -0.01595 1.89468 A17 1.91063 -0.00321 0.00000 -0.01656 -0.01687 1.89377 A18 1.91063 -0.00158 0.00000 -0.01286 -0.01285 1.89779 D1 3.14159 -0.00081 0.00000 -0.00705 -0.00733 3.13426 D2 -1.04720 0.00263 0.00000 0.05241 0.05260 -0.99460 D3 1.04720 -0.00205 0.00000 -0.02770 -0.02779 1.01941 D4 -1.04720 -0.00036 0.00000 0.00011 -0.00003 -1.04723 D5 1.04720 0.00308 0.00000 0.05956 0.05990 1.10710 D6 3.14159 -0.00160 0.00000 -0.02054 -0.02049 3.12111 D7 1.04720 -0.00086 0.00000 -0.00794 -0.00819 1.03901 D8 3.14159 0.00258 0.00000 0.05151 0.05174 -3.08985 D9 -1.04720 -0.00210 0.00000 -0.02859 -0.02865 -1.07585 D10 3.14159 0.00081 0.00000 0.00705 0.00733 -3.13426 D11 -1.04720 0.00086 0.00000 0.00794 0.00819 -1.03901 D12 1.04720 0.00036 0.00000 -0.00011 0.00003 1.04723 D13 1.04720 -0.00263 0.00000 -0.05241 -0.05260 0.99460 D14 3.14159 -0.00258 0.00000 -0.05151 -0.05174 3.08985 D15 -1.04720 -0.00308 0.00000 -0.05956 -0.05990 -1.10710 D16 -1.04720 0.00205 0.00000 0.02770 0.02779 -1.01941 D17 1.04720 0.00210 0.00000 0.02859 0.02865 1.07585 D18 3.14159 0.00160 0.00000 0.02054 0.02049 -3.12111 Item Value Threshold Converged? Maximum Force 0.024858 0.000450 NO RMS Force 0.004506 0.000300 NO Maximum Displacement 0.092363 0.001800 NO RMS Displacement 0.034687 0.001200 NO Predicted change in Energy=-2.479868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014650 0.000074 -0.015747 2 6 0 0.026840 0.009698 1.521021 3 6 0 1.461889 0.000074 2.072394 4 1 0 1.467942 -0.000330 3.166604 5 1 0 1.982831 -0.897226 1.720495 6 1 0 2.006126 0.882373 1.722448 7 17 0 -0.875763 1.435102 2.159258 8 1 0 -0.506556 -0.867528 1.898189 9 1 0 -1.044263 -0.000330 -0.386191 10 1 0 0.496695 0.882373 -0.412209 11 1 0 0.490771 -0.897226 -0.389596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537358 0.000000 3 C 2.557441 1.537358 0.000000 4 H 3.510761 2.187423 1.094227 0.000000 5 H 2.794569 2.165226 1.095610 1.777854 0.000000 6 H 2.807723 2.172488 1.094124 1.776061 1.779752 7 Cl 2.744352 1.803833 2.744352 2.927143 3.715350 8 H 2.158207 1.093752 2.158207 2.501910 2.495898 9 H 1.094227 2.187423 3.510761 4.351268 3.795504 10 H 1.094124 2.172488 2.807723 3.811875 3.150238 11 H 1.095610 2.165226 2.794569 3.795504 2.584324 6 7 8 9 10 6 H 0.000000 7 Cl 2.966748 0.000000 8 H 3.067019 2.346609 0.000000 9 H 3.811875 2.927143 2.501910 0.000000 10 H 2.614411 2.966748 3.067019 1.776061 0.000000 11 H 3.150238 3.715350 2.495898 1.777854 1.779752 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(CHCl),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550420 -0.926049 1.278720 2 6 0 0.550420 -0.072617 0.000000 3 6 0 0.550420 -0.926049 -1.278720 4 1 0 0.557893 -0.299293 -2.175634 5 1 0 1.440575 -1.564644 -1.292162 6 1 0 -0.339111 -1.562467 -1.307205 7 17 0 -0.862426 1.048845 0.000000 8 1 0 1.434958 0.570723 0.000000 9 1 0 0.557893 -0.299293 2.175634 10 1 0 -0.339111 -1.562467 1.307205 11 1 0 1.440575 -1.564644 1.292162 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9790135 4.4945762 3.1528889 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 165.1278808296 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 78 RedAO= T EigKep= 6.08D-03 NBF= 48 30 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 48 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/535864/Gau-14668.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.000000 -0.000000 0.012720 Ang= 1.46 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=15577735. 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) = -578.742966974 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0046 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 6 -0.000960064 0.002628267 0.006404655 2 6 0.010900859 -0.012844398 -0.007708071 3 6 -0.006358388 0.002628267 -0.001229728 4 1 -0.000244829 -0.000049104 -0.000410261 5 1 0.000164723 -0.000372448 -0.000399867 6 1 0.001165377 0.000109190 0.000091803 7 17 -0.004242358 0.007027204 0.002999800 8 1 -0.001464320 0.001185384 0.001035431 9 1 0.000305188 -0.000049104 0.000367580 10 1 0.000301906 0.000109190 -0.001129329 11 1 0.000431906 -0.000372448 -0.000022013 ------------------------------------------------------------------- Cartesian Forces: Max 0.012844398 RMS 0.003991617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008736688 RMS 0.001842245 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.75D-03 DEPred=-2.48D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D-01 6.1212D-01 Trust test= 1.11D+00 RLast= 2.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.03889 0.05401 0.05473 Eigenvalues --- 0.05549 0.05646 0.05747 0.09282 0.15008 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16725 Eigenvalues --- 0.16989 0.20990 0.24206 0.28519 0.31074 Eigenvalues --- 0.34762 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35461 RFO step: Lambda=-8.32568850D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.26981. Iteration 1 RMS(Cart)= 0.00982750 RMS(Int)= 0.00026446 Iteration 2 RMS(Cart)= 0.00025591 RMS(Int)= 0.00017796 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017796 ClnCor: largest displacement from symmetrization is 3.07D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90519 -0.00564 -0.00135 -0.02455 -0.02589 2.87929 R2 2.06779 -0.00041 0.00216 -0.00212 0.00003 2.06782 R3 2.06759 0.00064 0.00210 0.00170 0.00380 2.07140 R4 2.07040 0.00051 0.00286 0.00102 0.00388 2.07428 R5 2.90519 -0.00564 -0.00135 -0.02455 -0.02589 2.87929 R6 3.40875 0.00874 0.02235 0.03086 0.05321 3.46196 R7 2.06689 0.00012 0.00191 -0.00012 0.00179 2.06868 R8 2.06779 -0.00041 0.00216 -0.00212 0.00003 2.06782 R9 2.07040 0.00051 0.00286 0.00102 0.00388 2.07428 R10 2.06759 0.00064 0.00210 0.00170 0.00380 2.07140 A1 1.94315 -0.00053 0.00877 -0.00651 0.00217 1.94532 A2 1.92256 0.00154 0.00322 0.01267 0.01582 1.93838 A3 1.91110 -0.00047 0.00013 -0.00509 -0.00497 1.90613 A4 1.89377 -0.00032 -0.00455 0.00135 -0.00335 1.89042 A5 1.89468 0.00028 -0.00430 0.00073 -0.00359 1.89109 A6 1.89779 -0.00053 -0.00347 -0.00322 -0.00666 1.89112 A7 1.96456 0.00072 0.01455 0.00134 0.01525 1.97981 A8 1.92317 -0.00065 0.00338 -0.01477 -0.01165 1.91152 A9 1.90342 0.00046 -0.00195 0.01964 0.01712 1.92054 A10 1.92317 -0.00065 0.00338 -0.01477 -0.01165 1.91152 A11 1.90342 0.00046 -0.00195 0.01964 0.01712 1.92054 A12 1.84184 -0.00039 -0.01856 -0.01097 -0.02935 1.81249 A13 1.94315 -0.00053 0.00877 -0.00651 0.00217 1.94532 A14 1.91110 -0.00047 0.00013 -0.00509 -0.00497 1.90613 A15 1.92256 0.00154 0.00322 0.01267 0.01582 1.93838 A16 1.89468 0.00028 -0.00430 0.00073 -0.00359 1.89109 A17 1.89377 -0.00032 -0.00455 0.00135 -0.00335 1.89042 A18 1.89779 -0.00053 -0.00347 -0.00322 -0.00666 1.89112 D1 3.13426 0.00053 -0.00198 0.02075 0.01879 -3.13014 D2 -0.99460 -0.00027 0.01419 -0.00840 0.00583 -0.98877 D3 1.01941 -0.00084 -0.00750 -0.01861 -0.02627 0.99314 D4 -1.04723 0.00081 -0.00001 0.02665 0.02674 -1.02049 D5 1.10710 0.00001 0.01616 -0.00250 0.01378 1.12088 D6 3.12111 -0.00056 -0.00553 -0.01271 -0.01832 3.10279 D7 1.03901 0.00082 -0.00221 0.02731 0.02514 1.06414 D8 -3.08985 0.00002 0.01396 -0.00184 0.01218 -3.07768 D9 -1.07585 -0.00055 -0.00773 -0.01205 -0.01992 -1.09577 D10 -3.13426 -0.00053 0.00198 -0.02075 -0.01879 3.13014 D11 -1.03901 -0.00082 0.00221 -0.02731 -0.02514 -1.06414 D12 1.04723 -0.00081 0.00001 -0.02665 -0.02674 1.02049 D13 0.99460 0.00027 -0.01419 0.00840 -0.00583 0.98877 D14 3.08985 -0.00002 -0.01396 0.00184 -0.01218 3.07768 D15 -1.10710 -0.00001 -0.01616 0.00250 -0.01378 -1.12088 D16 -1.01941 0.00084 0.00750 0.01861 0.02627 -0.99314 D17 1.07585 0.00055 0.00773 0.01205 0.01992 1.09577 D18 -3.12111 0.00056 0.00553 0.01271 0.01832 -3.10279 Item Value Threshold Converged? Maximum Force 0.008737 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.030560 0.001800 NO RMS Displacement 0.009838 0.001200 NO Predicted change in Energy=-5.187405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012535 0.002400 -0.011137 2 6 0 0.040192 -0.006473 1.511580 3 6 0 1.458248 0.002400 2.068863 4 1 0 1.458314 0.007363 3.163096 5 1 0 1.986228 -0.897291 1.727315 6 1 0 2.012927 0.881284 1.720425 7 17 0 -0.883217 1.434762 2.164529 8 1 0 -0.510474 -0.868748 1.900960 9 1 0 -1.044164 0.007363 -0.375944 10 1 0 0.500869 0.881284 -0.417947 11 1 0 0.485474 -0.897291 -0.395072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523656 0.000000 3 C 2.547470 1.523656 0.000000 4 H 3.498453 2.176871 1.094243 0.000000 5 H 2.797626 2.151083 1.097663 1.777234 0.000000 6 H 2.805929 2.173341 1.096136 1.775565 1.778789 7 Cl 2.746502 1.831989 2.746502 2.918454 3.723352 8 H 2.159388 1.094700 2.159388 2.497336 2.502897 9 H 1.094243 2.176871 3.498453 4.334420 3.798075 10 H 1.096136 2.173341 2.805929 3.808452 3.157811 11 H 1.097663 2.151083 2.797626 3.798075 2.599383 6 7 8 9 10 6 H 0.000000 7 Cl 2.981814 0.000000 8 H 3.076160 2.348311 0.000000 9 H 3.808452 2.918454 2.497336 0.000000 10 H 2.618960 2.981814 3.076160 1.775565 0.000000 11 H 3.157811 3.723352 2.502897 1.777234 1.778789 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(CHCl),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566740 -0.914639 1.273735 2 6 0 0.566740 -0.078502 -0.000000 3 6 0 0.566740 -0.914639 -1.273735 4 1 0 0.555073 -0.283026 -2.167210 5 1 0 1.473048 -1.533344 -1.299691 6 1 0 -0.305154 -1.577993 -1.309480 7 17 0 -0.886415 1.037081 0.000000 8 1 0 1.421810 0.605036 0.000000 9 1 0 0.555073 -0.283026 2.167210 10 1 0 -0.305154 -1.577993 1.309480 11 1 0 1.473048 -1.533344 1.299691 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0154657 4.4628563 3.1444213 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 164.8729758485 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 78 RedAO= T EigKep= 5.97D-03 NBF= 48 30 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 48 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/535864/Gau-14668.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999955 0.000000 -0.000000 -0.009482 Ang= -1.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=15577735. 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) = -578.743559783 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0046 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 6 -0.000232520 0.000546983 -0.000583150 2 6 0.000773424 -0.003228706 -0.000546893 3 6 0.000472293 0.000546983 0.000413605 4 1 -0.000230002 -0.000170898 -0.000453970 5 1 0.000054719 0.000297810 0.000063416 6 1 -0.000603885 -0.000571599 -0.000019432 7 17 -0.000925000 0.002363825 0.000654074 8 1 0.000564156 0.000660286 -0.000398918 9 1 0.000351339 -0.000170898 0.000368172 10 1 -0.000182975 -0.000571599 0.000575825 11 1 -0.000041549 0.000297810 -0.000072728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228706 RMS 0.000828367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002558621 RMS 0.000497654 Search for a local minimum. Step number 3 out of a maximum of 56 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 DE= -5.93D-04 DEPred=-5.19D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5332D-01 Trust test= 1.14D+00 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.03534 0.05378 0.05395 Eigenvalues --- 0.05598 0.05630 0.05799 0.09599 0.14839 Eigenvalues --- 0.16000 0.16000 0.16000 0.16165 0.16663 Eigenvalues --- 0.17056 0.18130 0.23851 0.28519 0.31642 Eigenvalues --- 0.34786 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35060 0.35784 RFO step: Lambda=-5.80417180D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.14369. Iteration 1 RMS(Cart)= 0.00866290 RMS(Int)= 0.00004985 Iteration 2 RMS(Cart)= 0.00004320 RMS(Int)= 0.00002524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002524 ClnCor: largest displacement from symmetrization is 1.68D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87929 -0.00028 -0.00372 0.00087 -0.00285 2.87644 R2 2.06782 -0.00045 0.00000 -0.00116 -0.00115 2.06667 R3 2.07140 -0.00076 0.00055 -0.00247 -0.00193 2.06947 R4 2.07428 -0.00024 0.00056 -0.00067 -0.00011 2.07417 R5 2.87929 -0.00028 -0.00372 0.00087 -0.00285 2.87644 R6 3.46196 0.00256 0.00765 0.00872 0.01636 3.47832 R7 2.06868 -0.00095 0.00026 -0.00294 -0.00268 2.06600 R8 2.06782 -0.00045 0.00000 -0.00116 -0.00115 2.06667 R9 2.07428 -0.00024 0.00056 -0.00067 -0.00011 2.07417 R10 2.07140 -0.00076 0.00055 -0.00247 -0.00193 2.06947 A1 1.94532 -0.00027 0.00031 -0.00051 -0.00020 1.94512 A2 1.93838 -0.00046 0.00227 -0.00436 -0.00209 1.93629 A3 1.90613 0.00035 -0.00071 0.00294 0.00223 1.90836 A4 1.89042 0.00038 -0.00048 0.00218 0.00169 1.89211 A5 1.89109 0.00001 -0.00052 0.00021 -0.00030 1.89079 A6 1.89112 0.00001 -0.00096 -0.00038 -0.00133 1.88979 A7 1.97981 0.00044 0.00219 0.00135 0.00347 1.98328 A8 1.91152 -0.00034 -0.00167 -0.00318 -0.00483 1.90669 A9 1.92054 -0.00007 0.00246 0.00031 0.00267 1.92321 A10 1.91152 -0.00034 -0.00167 -0.00318 -0.00483 1.90669 A11 1.92054 -0.00007 0.00246 0.00031 0.00267 1.92321 A12 1.81249 0.00036 -0.00422 0.00460 0.00041 1.81290 A13 1.94532 -0.00027 0.00031 -0.00051 -0.00020 1.94512 A14 1.90613 0.00035 -0.00071 0.00294 0.00223 1.90836 A15 1.93838 -0.00046 0.00227 -0.00436 -0.00209 1.93629 A16 1.89109 0.00001 -0.00052 0.00021 -0.00030 1.89079 A17 1.89042 0.00038 -0.00048 0.00218 0.00169 1.89211 A18 1.89112 0.00001 -0.00096 -0.00038 -0.00133 1.88979 D1 -3.13014 0.00017 0.00270 -0.01204 -0.00932 -3.13946 D2 -0.98877 -0.00020 0.00084 -0.01757 -0.01673 -1.00550 D3 0.99314 0.00000 -0.00377 -0.01366 -0.01745 0.97569 D4 -1.02049 0.00016 0.00384 -0.01261 -0.00875 -1.02924 D5 1.12088 -0.00022 0.00198 -0.01814 -0.01616 1.10472 D6 3.10279 -0.00001 -0.00263 -0.01423 -0.01688 3.08590 D7 1.06414 0.00011 0.00361 -0.01390 -0.01027 1.05387 D8 -3.07768 -0.00027 0.00175 -0.01943 -0.01768 -3.09535 D9 -1.09577 -0.00006 -0.00286 -0.01552 -0.01840 -1.11417 D10 3.13014 -0.00017 -0.00270 0.01204 0.00932 3.13946 D11 -1.06414 -0.00011 -0.00361 0.01390 0.01027 -1.05387 D12 1.02049 -0.00016 -0.00384 0.01261 0.00875 1.02924 D13 0.98877 0.00020 -0.00084 0.01757 0.01673 1.00550 D14 3.07768 0.00027 -0.00175 0.01943 0.01768 3.09535 D15 -1.12088 0.00022 -0.00198 0.01814 0.01616 -1.10472 D16 -0.99314 -0.00000 0.00377 0.01366 0.01745 -0.97569 D17 1.09577 0.00006 0.00286 0.01552 0.01840 1.11417 D18 -3.10279 0.00001 0.00263 0.01423 0.01688 -3.08590 Item Value Threshold Converged? Maximum Force 0.002559 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.027327 0.001800 NO RMS Displacement 0.008668 0.001200 NO Predicted change in Energy=-3.847078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013289 0.000071 -0.010836 2 6 0 0.042027 -0.008590 1.510282 3 6 0 1.457712 0.000071 2.069474 4 1 0 1.455714 -0.004339 3.163098 5 1 0 1.991449 -0.893703 1.721583 6 1 0 2.007957 0.883268 1.728188 7 17 0 -0.875494 1.449223 2.159068 8 1 0 -0.513693 -0.864174 1.903236 9 1 0 -1.045033 -0.004339 -0.373493 10 1 0 0.491894 0.883268 -0.415849 11 1 0 0.492618 -0.893703 -0.398084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522148 0.000000 3 C 2.547849 1.522148 0.000000 4 H 3.497405 2.174931 1.093634 0.000000 5 H 2.796262 2.151353 1.097604 1.776497 0.000000 6 H 2.808856 2.169741 1.095117 1.775327 1.777059 7 Cl 2.748076 1.840649 2.748076 2.924970 3.728278 8 H 2.158934 1.093280 2.158934 2.491010 2.511893 9 H 1.093634 2.174931 3.497405 4.331421 3.794804 10 H 1.095117 2.169741 2.808856 3.811254 3.158308 11 H 1.097604 2.151353 2.796262 3.794804 2.596052 6 7 8 9 10 6 H 0.000000 7 Cl 2.969891 0.000000 8 H 3.072932 2.355452 0.000000 9 H 3.811254 2.924970 2.491010 0.000000 10 H 2.625898 2.969891 3.072932 1.775327 0.000000 11 H 3.158308 3.728278 2.511893 1.776497 1.777059 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(CHCl),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573527 -0.910216 1.273924 2 6 0 0.573527 -0.077118 -0.000000 3 6 0 0.573527 -0.910216 -1.273924 4 1 0 0.571356 -0.277168 -2.165710 5 1 0 1.473872 -1.537538 -1.298026 6 1 0 -0.302902 -1.565678 -1.312949 7 17 0 -0.895890 1.031395 0.000000 8 1 0 1.421989 0.612356 -0.000000 9 1 0 0.571356 -0.277168 2.165710 10 1 0 -0.302902 -1.565678 1.312949 11 1 0 1.473872 -1.537538 1.298026 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0110970 4.4529531 3.1398571 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 164.7483084683 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 78 RedAO= T EigKep= 5.96D-03 NBF= 48 30 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 48 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/535864/Gau-14668.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000000 0.000000 -0.002934 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=15577735. 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) = -578.743600819 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0046 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 6 0.000026629 0.000215087 -0.000718026 2 6 -0.000232416 -0.000784944 0.000164343 3 6 0.000685838 0.000215087 0.000214236 4 1 -0.000158875 -0.000004060 -0.000086921 5 1 -0.000108727 0.000077286 0.000033693 6 1 -0.000138578 -0.000084301 -0.000065859 7 17 -0.000041377 0.000201098 0.000029258 8 1 -0.000009378 0.000175822 0.000006631 9 1 0.000028992 -0.000004060 0.000178762 10 1 0.000015900 -0.000084301 0.000152605 11 1 -0.000068008 0.000077286 0.000091278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784944 RMS 0.000249913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296316 RMS 0.000115046 Search for a local minimum. Step number 4 out of a maximum of 56 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 DE= -4.10D-05 DEPred=-3.85D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 8.4853D-01 2.0133D-01 Trust test= 1.07D+00 RLast= 6.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00268 0.02996 0.05378 0.05401 Eigenvalues --- 0.05489 0.05625 0.05727 0.09660 0.15672 Eigenvalues --- 0.15856 0.16000 0.16000 0.16000 0.16585 Eigenvalues --- 0.17044 0.17632 0.23821 0.28519 0.31925 Eigenvalues --- 0.34726 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34897 0.35230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.34126309D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71990 0.28010 Iteration 1 RMS(Cart)= 0.00414090 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 8.93D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87644 0.00030 0.00080 -0.00002 0.00077 2.87722 R2 2.06667 -0.00009 0.00032 -0.00065 -0.00033 2.06634 R3 2.06947 -0.00012 0.00054 -0.00103 -0.00049 2.06898 R4 2.07417 -0.00013 0.00003 -0.00037 -0.00033 2.07384 R5 2.87644 0.00030 0.00080 -0.00002 0.00077 2.87722 R6 3.47832 0.00019 -0.00458 0.00734 0.00276 3.48108 R7 2.06600 -0.00013 0.00075 -0.00136 -0.00061 2.06539 R8 2.06667 -0.00009 0.00032 -0.00065 -0.00033 2.06634 R9 2.07417 -0.00013 0.00003 -0.00037 -0.00033 2.07384 R10 2.06947 -0.00012 0.00054 -0.00103 -0.00049 2.06898 A1 1.94512 -0.00019 0.00006 -0.00121 -0.00115 1.94397 A2 1.93629 -0.00012 0.00059 -0.00148 -0.00090 1.93539 A3 1.90836 -0.00001 -0.00062 0.00077 0.00015 1.90851 A4 1.89211 0.00016 -0.00047 0.00159 0.00112 1.89322 A5 1.89079 0.00010 0.00009 0.00040 0.00049 1.89127 A6 1.88979 0.00008 0.00037 -0.00000 0.00037 1.89016 A7 1.98328 0.00006 -0.00097 0.00171 0.00073 1.98401 A8 1.90669 -0.00009 0.00135 -0.00356 -0.00221 1.90448 A9 1.92321 0.00005 -0.00075 0.00288 0.00213 1.92534 A10 1.90669 -0.00009 0.00135 -0.00356 -0.00221 1.90448 A11 1.92321 0.00005 -0.00075 0.00288 0.00213 1.92534 A12 1.81290 0.00002 -0.00012 -0.00071 -0.00083 1.81207 A13 1.94512 -0.00019 0.00006 -0.00121 -0.00115 1.94397 A14 1.90836 -0.00001 -0.00062 0.00077 0.00015 1.90851 A15 1.93629 -0.00012 0.00059 -0.00148 -0.00090 1.93539 A16 1.89079 0.00010 0.00009 0.00040 0.00049 1.89127 A17 1.89211 0.00016 -0.00047 0.00159 0.00112 1.89322 A18 1.88979 0.00008 0.00037 -0.00000 0.00037 1.89016 D1 -3.13946 0.00011 0.00261 0.00605 0.00866 -3.13080 D2 -1.00550 -0.00003 0.00469 -0.00000 0.00468 -1.00082 D3 0.97569 -0.00004 0.00489 -0.00127 0.00362 0.97931 D4 -1.02924 0.00011 0.00245 0.00623 0.00868 -1.02056 D5 1.10472 -0.00004 0.00453 0.00018 0.00471 1.10943 D6 3.08590 -0.00004 0.00473 -0.00108 0.00365 3.08955 D7 1.05387 0.00012 0.00288 0.00580 0.00868 1.06255 D8 -3.09535 -0.00003 0.00495 -0.00025 0.00470 -3.09065 D9 -1.11417 -0.00003 0.00515 -0.00151 0.00364 -1.11052 D10 3.13946 -0.00011 -0.00261 -0.00605 -0.00866 3.13080 D11 -1.05387 -0.00012 -0.00288 -0.00580 -0.00868 -1.06255 D12 1.02924 -0.00011 -0.00245 -0.00623 -0.00868 1.02056 D13 1.00550 0.00003 -0.00469 0.00000 -0.00468 1.00082 D14 3.09535 0.00003 -0.00495 0.00025 -0.00470 3.09065 D15 -1.10472 0.00004 -0.00453 -0.00018 -0.00471 -1.10943 D16 -0.97569 0.00004 -0.00489 0.00127 -0.00362 -0.97931 D17 1.11417 0.00003 -0.00515 0.00151 -0.00364 1.11052 D18 -3.08590 0.00004 -0.00473 0.00108 -0.00365 -3.08955 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.011560 0.001800 NO RMS Displacement 0.004140 0.001200 NO Predicted change in Energy=-3.675063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013315 0.000515 -0.011610 2 6 0 0.042615 -0.012253 1.509866 3 6 0 1.458434 0.000515 2.069757 4 1 0 1.454714 0.001778 3.163210 5 1 0 1.993109 -0.894424 1.726899 6 1 0 2.007170 0.882462 1.723674 7 17 0 -0.876327 1.446062 2.159657 8 1 0 -0.513112 -0.867418 1.902825 9 1 0 -1.045472 0.001778 -0.372588 10 1 0 0.495887 0.882462 -0.413603 11 1 0 0.488160 -0.894424 -0.401421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522558 0.000000 3 C 2.549144 1.522558 0.000000 4 H 3.497798 2.174342 1.093460 0.000000 5 H 2.801619 2.151686 1.097427 1.776523 0.000000 6 H 2.805601 2.169263 1.094858 1.775690 1.776944 7 Cl 2.747507 1.842109 2.747507 2.920073 3.728111 8 H 2.160594 1.092958 2.160594 2.493273 2.512533 9 H 1.093460 2.174342 3.497798 4.330450 3.800526 10 H 1.094858 2.169263 2.805601 3.806381 3.159231 11 H 1.097427 2.151686 2.801619 3.800526 2.606649 6 7 8 9 10 6 H 0.000000 7 Cl 2.970232 0.000000 8 H 3.073434 2.355860 0.000000 9 H 3.806381 2.920073 2.493273 0.000000 10 H 2.617618 2.970232 3.073434 1.775690 0.000000 11 H 3.159231 3.728111 2.512533 1.776523 1.776944 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(CHCl),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576043 -0.908032 1.274572 2 6 0 0.576043 -0.075176 0.000000 3 6 0 0.576043 -0.908032 -1.274572 4 1 0 0.565055 -0.273784 -2.165225 5 1 0 1.480604 -1.528747 -1.303324 6 1 0 -0.295868 -1.569329 -1.308809 7 17 0 -0.899355 1.027805 -0.000000 8 1 0 1.420673 0.618478 0.000000 9 1 0 0.565055 -0.273784 2.165225 10 1 0 -0.295868 -1.569329 1.308809 11 1 0 1.480604 -1.528747 1.303324 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0029602 4.4548166 3.1404246 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 164.7317727550 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 78 RedAO= T EigKep= 5.96D-03 NBF= 48 30 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 48 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/535864/Gau-14668.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000000 0.000000 -0.001897 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=15577735. 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) = -578.743604097 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0046 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 6 0.000032784 -0.000066921 -0.000173800 2 6 -0.000119905 0.000151273 0.000084786 3 6 0.000174788 -0.000066921 0.000027024 4 1 -0.000040089 -0.000017190 -0.000002389 5 1 -0.000020234 -0.000014221 -0.000015387 6 1 -0.000040767 0.000034720 -0.000019115 7 17 0.000003183 -0.000001155 -0.000002251 8 1 0.000009156 -0.000022892 -0.000006475 9 1 -0.000011111 -0.000017190 0.000038593 10 1 0.000004432 0.000034720 0.000044807 11 1 0.000007762 -0.000014221 0.000024206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174788 RMS 0.000062429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064480 RMS 0.000030238 Search for a local minimum. Step number 5 out of a maximum of 56 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= -3.28D-06 DEPred=-3.68D-06 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 8.4853D-01 7.9428D-02 Trust test= 8.92D-01 RLast= 2.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00305 0.03343 0.05346 0.05411 Eigenvalues --- 0.05531 0.05629 0.05700 0.09686 0.14037 Eigenvalues --- 0.15864 0.16000 0.16000 0.16000 0.16212 Eigenvalues --- 0.17027 0.17308 0.23789 0.28519 0.31358 Eigenvalues --- 0.34800 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.35074 0.35432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.90435372D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77920 0.26813 -0.04734 Iteration 1 RMS(Cart)= 0.00122073 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 1.24D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87722 0.00006 -0.00031 0.00064 0.00034 2.87755 R2 2.06634 -0.00000 0.00002 -0.00003 -0.00001 2.06633 R3 2.06898 0.00001 0.00002 0.00001 0.00003 2.06901 R4 2.07384 0.00001 0.00007 -0.00009 -0.00002 2.07382 R5 2.87722 0.00006 -0.00031 0.00064 0.00034 2.87755 R6 3.48108 -0.00000 0.00017 -0.00060 -0.00044 3.48064 R7 2.06539 0.00001 0.00001 0.00003 0.00004 2.06543 R8 2.06634 -0.00000 0.00002 -0.00003 -0.00001 2.06633 R9 2.07384 0.00001 0.00007 -0.00009 -0.00002 2.07382 R10 2.06898 0.00001 0.00002 0.00001 0.00003 2.06901 A1 1.94397 -0.00004 0.00024 -0.00057 -0.00032 1.94365 A2 1.93539 -0.00006 0.00010 -0.00045 -0.00036 1.93504 A3 1.90851 -0.00002 0.00007 -0.00017 -0.00010 1.90841 A4 1.89322 0.00005 -0.00017 0.00043 0.00027 1.89349 A5 1.89127 0.00003 -0.00012 0.00032 0.00020 1.89147 A6 1.89016 0.00005 -0.00015 0.00049 0.00035 1.89051 A7 1.98401 -0.00006 0.00000 -0.00038 -0.00038 1.98364 A8 1.90448 0.00003 0.00026 0.00003 0.00029 1.90477 A9 1.92534 0.00000 -0.00034 0.00012 -0.00023 1.92511 A10 1.90448 0.00003 0.00026 0.00003 0.00029 1.90477 A11 1.92534 0.00000 -0.00034 0.00012 -0.00023 1.92511 A12 1.81207 -0.00000 0.00020 0.00013 0.00033 1.81240 A13 1.94397 -0.00004 0.00024 -0.00057 -0.00032 1.94365 A14 1.90851 -0.00002 0.00007 -0.00017 -0.00010 1.90841 A15 1.93539 -0.00006 0.00010 -0.00045 -0.00036 1.93504 A16 1.89127 0.00003 -0.00012 0.00032 0.00020 1.89147 A17 1.89322 0.00005 -0.00017 0.00043 0.00027 1.89349 A18 1.89016 0.00005 -0.00015 0.00049 0.00035 1.89051 D1 -3.13080 -0.00002 -0.00235 0.00004 -0.00231 -3.13311 D2 -1.00082 -0.00000 -0.00183 -0.00016 -0.00198 -1.00280 D3 0.97931 0.00001 -0.00163 0.00008 -0.00155 0.97776 D4 -1.02056 -0.00003 -0.00233 -0.00010 -0.00244 -1.02299 D5 1.10943 -0.00001 -0.00180 -0.00030 -0.00210 1.10732 D6 3.08955 0.00001 -0.00160 -0.00007 -0.00167 3.08788 D7 1.06255 -0.00002 -0.00240 0.00011 -0.00229 1.06026 D8 -3.09065 -0.00000 -0.00188 -0.00008 -0.00196 -3.09260 D9 -1.11052 0.00001 -0.00168 0.00015 -0.00153 -1.11205 D10 3.13080 0.00002 0.00235 -0.00004 0.00231 3.13311 D11 -1.06255 0.00002 0.00240 -0.00011 0.00229 -1.06026 D12 1.02056 0.00003 0.00233 0.00010 0.00244 1.02299 D13 1.00082 0.00000 0.00183 0.00016 0.00198 1.00280 D14 3.09065 0.00000 0.00188 0.00008 0.00196 3.09260 D15 -1.10943 0.00001 0.00180 0.00030 0.00210 -1.10732 D16 -0.97931 -0.00001 0.00163 -0.00008 0.00155 -0.97776 D17 1.11052 -0.00001 0.00168 -0.00015 0.00153 1.11205 D18 -3.08955 -0.00001 0.00160 0.00007 0.00167 -3.08788 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003569 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-2.942535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013239 0.000285 -0.011654 2 6 0 0.042400 -0.011573 1.510019 3 6 0 1.458500 0.000285 2.069700 4 1 0 1.454654 -0.000110 3.163148 5 1 0 1.992961 -0.894194 1.725344 6 1 0 2.006859 0.882922 1.724734 7 17 0 -0.875610 1.447330 2.159150 8 1 0 -0.513587 -0.866510 1.903161 9 1 0 -1.045434 -0.000110 -0.372510 10 1 0 0.494784 0.882922 -0.413663 11 1 0 0.489576 -0.894194 -0.400763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522736 0.000000 3 C 2.549127 1.522736 0.000000 4 H 3.497725 2.174265 1.093455 0.000000 5 H 2.800374 2.151761 1.097416 1.776638 0.000000 6 H 2.806223 2.169176 1.094873 1.775869 1.777171 7 Cl 2.747728 1.841876 2.747728 2.921168 3.728219 8 H 2.160601 1.092977 2.160601 2.492426 2.512999 9 H 1.093455 2.174265 3.497725 4.330280 3.798976 10 H 1.094873 2.169176 2.806223 3.807187 3.158801 11 H 1.097416 2.151761 2.800374 3.798976 2.603938 6 7 8 9 10 6 H 0.000000 7 Cl 2.969158 0.000000 8 H 3.073271 2.355938 0.000000 9 H 3.807187 2.921168 2.492426 0.000000 10 H 2.618991 2.969158 3.073271 1.775869 0.000000 11 H 3.158801 3.728219 2.512999 1.776638 1.777171 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(CHCl),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575781 -0.908417 1.274564 2 6 0 0.575781 -0.075223 0.000000 3 6 0 0.575781 -0.908417 -1.274564 4 1 0 0.567147 -0.274032 -2.165140 5 1 0 1.479209 -1.530822 -1.301969 6 1 0 -0.297561 -1.567812 -1.309495 7 17 0 -0.898975 1.028227 -0.000000 8 1 0 1.420940 0.617817 0.000000 9 1 0 0.567147 -0.274032 2.165140 10 1 0 -0.297561 -1.567812 1.309495 11 1 0 1.479209 -1.530822 1.301969 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0035925 4.4542563 3.1402333 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 164.7297600885 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 78 RedAO= T EigKep= 5.96D-03 NBF= 48 30 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 48 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/535864/Gau-14668.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000275 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=15577735. 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) = -578.743604371 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0046 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 6 -0.000000128 -0.000007304 -0.000031482 2 6 0.000003047 0.000013995 -0.000002155 3 6 0.000029639 -0.000007304 0.000010614 4 1 -0.000002239 0.000001750 0.000002907 5 1 -0.000010662 -0.000002643 -0.000002362 6 1 -0.000007633 0.000002281 -0.000002510 7 17 -0.000003649 -0.000001032 0.000002580 8 1 -0.000003384 -0.000001131 0.000002393 9 1 -0.000003487 0.000001750 0.000001142 10 1 -0.000000178 0.000002281 0.000008033 11 1 -0.000001328 -0.000002643 0.000010840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031482 RMS 0.000009151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012078 RMS 0.000005253 Search for a local minimum. Step number 6 out of a maximum of 56 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 6 DE= -2.73D-07 DEPred=-2.94D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 8.62D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00327 0.03337 0.05378 0.05414 Eigenvalues --- 0.05608 0.05631 0.05758 0.09679 0.13114 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16493 Eigenvalues --- 0.17025 0.17482 0.23963 0.28519 0.31160 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34845 Eigenvalues --- 0.35162 0.35505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-6.37795586D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05897 -0.04859 -0.01754 0.00717 Iteration 1 RMS(Cart)= 0.00005179 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.53D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87755 0.00001 0.00005 -0.00000 0.00005 2.87760 R2 2.06633 0.00000 0.00000 0.00000 0.00001 2.06634 R3 2.06901 -0.00000 0.00001 -0.00002 -0.00001 2.06900 R4 2.07382 -0.00000 -0.00000 -0.00001 -0.00001 2.07380 R5 2.87755 0.00001 0.00005 -0.00000 0.00005 2.87760 R6 3.48064 0.00000 -0.00011 0.00009 -0.00003 3.48061 R7 2.06543 0.00000 0.00002 -0.00001 0.00001 2.06544 R8 2.06633 0.00000 0.00000 0.00000 0.00001 2.06634 R9 2.07382 -0.00000 -0.00000 -0.00001 -0.00001 2.07380 R10 2.06901 -0.00000 0.00001 -0.00002 -0.00001 2.06900 A1 1.94365 0.00000 -0.00003 0.00002 -0.00001 1.94364 A2 1.93504 -0.00001 -0.00002 -0.00006 -0.00007 1.93496 A3 1.90841 -0.00001 -0.00002 -0.00006 -0.00008 1.90832 A4 1.89349 0.00000 0.00002 0.00002 0.00004 1.89353 A5 1.89147 0.00001 0.00002 0.00004 0.00005 1.89152 A6 1.89051 0.00001 0.00003 0.00005 0.00008 1.89059 A7 1.98364 -0.00000 -0.00004 0.00003 -0.00001 1.98363 A8 1.90477 0.00000 0.00003 0.00001 0.00004 1.90482 A9 1.92511 -0.00000 -0.00001 -0.00002 -0.00003 1.92509 A10 1.90477 0.00000 0.00003 0.00001 0.00004 1.90482 A11 1.92511 -0.00000 -0.00001 -0.00002 -0.00003 1.92509 A12 1.81240 -0.00000 0.00001 -0.00003 -0.00002 1.81238 A13 1.94365 0.00000 -0.00003 0.00002 -0.00001 1.94364 A14 1.90841 -0.00001 -0.00002 -0.00006 -0.00008 1.90832 A15 1.93504 -0.00001 -0.00002 -0.00006 -0.00007 1.93496 A16 1.89147 0.00001 0.00002 0.00004 0.00005 1.89152 A17 1.89349 0.00000 0.00002 0.00002 0.00004 1.89353 A18 1.89051 0.00001 0.00003 0.00005 0.00008 1.89059 D1 -3.13311 -0.00000 0.00002 -0.00001 0.00001 -3.13311 D2 -1.00280 0.00000 0.00005 0.00004 0.00009 -1.00271 D3 0.97776 0.00000 0.00007 0.00000 0.00007 0.97783 D4 -1.02299 -0.00000 0.00001 -0.00001 -0.00000 -1.02300 D5 1.10732 0.00000 0.00004 0.00004 0.00008 1.10740 D6 3.08788 -0.00000 0.00006 0.00000 0.00006 3.08794 D7 1.06026 -0.00000 0.00003 -0.00003 -0.00000 1.06026 D8 -3.09260 0.00000 0.00006 0.00002 0.00008 -3.09252 D9 -1.11205 -0.00000 0.00008 -0.00002 0.00006 -1.11199 D10 3.13311 0.00000 -0.00002 0.00001 -0.00001 3.13311 D11 -1.06026 0.00000 -0.00003 0.00003 0.00000 -1.06026 D12 1.02299 0.00000 -0.00001 0.00001 0.00000 1.02300 D13 1.00280 -0.00000 -0.00005 -0.00004 -0.00009 1.00271 D14 3.09260 -0.00000 -0.00006 -0.00002 -0.00008 3.09252 D15 -1.10732 -0.00000 -0.00004 -0.00004 -0.00008 -1.10740 D16 -0.97776 -0.00000 -0.00007 -0.00000 -0.00007 -0.97783 D17 1.11205 0.00000 -0.00008 0.00002 -0.00006 1.11199 D18 -3.08788 0.00000 -0.00006 -0.00000 -0.00006 -3.08794 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-4.470751D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5227 -DE/DX = 0.0 ! ! R6 R(2,7) 1.8419 -DE/DX = 0.0 ! ! R7 R(2,8) 1.093 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0935 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,9) 111.3629 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.8695 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3436 -DE/DX = 0.0 ! ! A4 A(9,1,10) 108.4892 -DE/DX = 0.0 ! ! A5 A(9,1,11) 108.3732 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.3182 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.654 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.1355 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.301 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.1355 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.301 -DE/DX = 0.0 ! ! A12 A(7,2,8) 103.8431 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3629 -DE/DX = 0.0 ! ! A14 A(2,3,5) 109.3436 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.8695 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.3732 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.4892 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.3182 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -179.5142 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -57.4561 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 56.0214 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -58.6132 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 63.445 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 176.9224 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 60.7487 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -177.1931 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) -63.7157 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.5142 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -60.7487 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 58.6132 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 57.4561 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 177.1931 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -63.445 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -56.0214 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 63.7157 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) -176.9224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013239 0.000285 -0.011654 2 6 0 0.042400 -0.011573 1.510019 3 6 0 1.458500 0.000285 2.069700 4 1 0 1.454654 -0.000110 3.163148 5 1 0 1.992961 -0.894194 1.725344 6 1 0 2.006859 0.882922 1.724734 7 17 0 -0.875610 1.447330 2.159150 8 1 0 -0.513587 -0.866510 1.903161 9 1 0 -1.045434 -0.000110 -0.372510 10 1 0 0.494784 0.882922 -0.413663 11 1 0 0.489576 -0.894194 -0.400763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522736 0.000000 3 C 2.549127 1.522736 0.000000 4 H 3.497725 2.174265 1.093455 0.000000 5 H 2.800374 2.151761 1.097416 1.776638 0.000000 6 H 2.806223 2.169176 1.094873 1.775869 1.777171 7 Cl 2.747728 1.841876 2.747728 2.921168 3.728219 8 H 2.160601 1.092977 2.160601 2.492426 2.512999 9 H 1.093455 2.174265 3.497725 4.330280 3.798976 10 H 1.094873 2.169176 2.806223 3.807187 3.158801 11 H 1.097416 2.151761 2.800374 3.798976 2.603938 6 7 8 9 10 6 H 0.000000 7 Cl 2.969158 0.000000 8 H 3.073271 2.355938 0.000000 9 H 3.807187 2.921168 2.492426 0.000000 10 H 2.618991 2.969158 3.073271 1.775869 0.000000 11 H 3.158801 3.728219 2.512999 1.776638 1.777171 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(CHCl),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575781 -0.908417 1.274564 2 6 0 0.575781 -0.075223 -0.000000 3 6 0 0.575781 -0.908417 -1.274564 4 1 0 0.567147 -0.274032 -2.165140 5 1 0 1.479209 -1.530822 -1.301969 6 1 0 -0.297561 -1.567812 -1.309495 7 17 0 -0.898975 1.028227 0.000000 8 1 0 1.420940 0.617817 0.000000 9 1 0 0.567147 -0.274032 2.165140 10 1 0 -0.297561 -1.567812 1.309495 11 1 0 1.479209 -1.530822 1.301969 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0035925 4.4542563 3.1402333 ********************************************************************** 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') Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52244 -10.25413 -10.19129 -10.19128 -9.43903 Alpha occ. eigenvalues -- -7.20264 -7.19330 -7.19328 -0.85437 -0.75451 Alpha occ. eigenvalues -- -0.70210 -0.58749 -0.47662 -0.45326 -0.42888 Alpha occ. eigenvalues -- -0.40088 -0.37008 -0.36583 -0.35591 -0.28874 Alpha occ. eigenvalues -- -0.28868 Alpha virt. eigenvalues -- 0.02549 0.08746 0.12990 0.14378 0.14832 Alpha virt. eigenvalues -- 0.16582 0.17913 0.18202 0.20365 0.23475 Alpha virt. eigenvalues -- 0.39059 0.44028 0.47118 0.47376 0.50060 Alpha virt. eigenvalues -- 0.50215 0.54469 0.58516 0.59979 0.67013 Alpha virt. eigenvalues -- 0.69410 0.72216 0.76344 0.85055 0.87440 Alpha virt. eigenvalues -- 0.88118 0.88963 0.89938 0.90224 0.91556 Alpha virt. eigenvalues -- 0.93870 0.97095 0.98679 1.03763 1.05026 Alpha virt. eigenvalues -- 1.16505 1.38387 1.44253 1.52041 1.57072 Alpha virt. eigenvalues -- 1.74034 1.87321 1.91048 1.95385 2.03109 Alpha virt. eigenvalues -- 2.07034 2.20900 2.23665 2.24772 2.37523 Alpha virt. eigenvalues -- 2.39979 2.55470 2.64679 4.09887 4.26064 Alpha virt. eigenvalues -- 4.28500 4.44767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121710 0.358033 -0.049615 0.004826 -0.003115 -0.005081 2 C 0.358033 5.033567 0.358033 -0.029864 -0.027495 -0.035948 3 C -0.049615 0.358033 5.121710 0.376757 0.358464 0.377804 4 H 0.004826 -0.029864 0.376757 0.539094 -0.028059 -0.027764 5 H -0.003115 -0.027495 0.358464 -0.028059 0.570385 -0.028297 6 H -0.005081 -0.035948 0.377804 -0.027764 -0.028297 0.543853 7 Cl -0.065077 0.246944 -0.065077 -0.000492 0.005196 -0.000349 8 H -0.044823 0.377923 -0.044823 -0.003431 -0.002036 0.005193 9 H 0.376757 -0.029864 0.004826 -0.000163 -0.000066 -0.000035 10 H 0.377804 -0.035948 -0.005081 -0.000035 -0.000068 0.004728 11 H 0.358464 -0.027495 -0.003115 -0.000066 0.002443 -0.000068 7 8 9 10 11 1 C -0.065077 -0.044823 0.376757 0.377804 0.358464 2 C 0.246944 0.377923 -0.029864 -0.035948 -0.027495 3 C -0.065077 -0.044823 0.004826 -0.005081 -0.003115 4 H -0.000492 -0.003431 -0.000163 -0.000035 -0.000066 5 H 0.005196 -0.002036 -0.000066 -0.000068 0.002443 6 H -0.000349 0.005193 -0.000035 0.004728 -0.000068 7 Cl 17.039474 -0.051203 -0.000492 -0.000349 0.005196 8 H -0.051203 0.577662 -0.003431 0.005193 -0.002036 9 H -0.000492 -0.003431 0.539094 -0.027764 -0.028059 10 H -0.000349 0.005193 -0.027764 0.543853 -0.028297 11 H 0.005196 -0.002036 -0.028059 -0.028297 0.570385 Mulliken charges: 1 1 C -0.429883 2 C -0.187885 3 C -0.429883 4 H 0.169196 5 H 0.152647 6 H 0.165963 7 Cl -0.113773 8 H 0.185811 9 H 0.169196 10 H 0.165963 11 H 0.152647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057923 2 C -0.002073 3 C 0.057923 7 Cl -0.113773 Electronic spatial extent (au): = 432.8114 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8175 Y= -1.5258 Z= 0.0000 Tot= 2.3730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7471 YY= -33.6265 ZZ= -32.3014 XY= 0.7530 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1446 YY= -0.7348 ZZ= 0.5903 XY= 0.7530 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2974 YYY= 1.4669 ZZZ= -0.0000 XYY= -0.6744 XXY= 0.9307 XXZ= -0.0000 XZZ= -0.0114 YZZ= 1.0556 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.2106 YYYY= -213.7140 ZZZZ= -202.8639 XXXY= 54.7594 XXXZ= -0.0000 YYYX= 57.9691 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -55.9104 XXZZ= -61.9407 YYZZ= -71.0948 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 20.7610 N-N= 1.647297600885D+02 E-N=-1.696874400061D+03 KE= 5.761083940920D+02 Symmetry A' KE= 4.891598876915D+02 Symmetry A" KE= 8.694850640053D+01 B after Tr= 0.014720 -0.025314 -0.010408 Rot= 0.999983 0.003394 -0.000000 0.004799 Ang= 0.67 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 Cl,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.52273591 B2=1.52273591 B3=1.0934553 B4=1.09741584 B5=1.09487297 B6=1.84187634 B7=1.09297725 B8=1.0934553 B9=1.09487297 B10=1.09741584 A1=113.65398391 A2=111.36285499 A3=109.34358174 A4=110.86952944 A5=109.13552375 A6=110.30096191 A7=111.36285499 A8=110.86952944 A9=109.34358174 D1=179.51421561 D2=-60.74869976 D3=58.61316252 D4=122.05815735 D5=-124.46442659 D6=-179.51421561 D7=-58.61316252 D8=60.74869976 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C3H7Cl1\BESSELMAN\21-Oct-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H7Cl isopropyl ch loride\\0,1\C,-0.0132391318,0.0002849784,-0.0116539118\C,0.0423995622, -0.0115727604,1.5100189821\C,1.4585002935,0.0002849784,2.0696999438\H, 1.4546538287,-0.0001104356,3.1631484076\H,1.9929605792,-0.8941940677,1 .7253440735\H,2.0068586917,0.882922241,1.7247342184\Cl,-0.8756096238,1 .4473299585,2.1591495027\H,-0.5135870805,-0.8665099213,1.9031609074\H, -1.045434385,-0.0001104356,-0.3725102513\H,0.4947838058,0.882922241,-0 .4136625925\H,0.4895761248,-0.8941940677,-0.4007626115\\Version=ES64L- G16RevC.01\State=1-A'\HF=-578.7436044\RMSD=2.042e-09\RMSF=9.151e-06\Di pole=0.4984024,-0.7064248,-0.3524237\Quadrupole=-0.2284696,0.1232809,0 .1051887,0.4493184,0.471864,-0.3177161\PG=CS [SG(C1H1Cl1),X(C2H6)]\\@ The archive entry for this job was punched. IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 3 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:26:59 2020. 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-13362/535864/Gau-14668.chk" ------------------------- C3H7Cl isopropyl chloride ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0132391318,0.0002849784,-0.0116539118 C,0,0.0423995622,-0.0115727604,1.5100189821 C,0,1.4585002935,0.0002849784,2.0696999438 H,0,1.4546538287,-0.0001104356,3.1631484076 H,0,1.9929605792,-0.8941940677,1.7253440735 H,0,2.0068586917,0.882922241,1.7247342184 Cl,0,-0.8756096238,1.4473299585,2.1591495027 H,0,-0.5135870805,-0.8665099213,1.9031609074 H,0,-1.045434385,-0.0001104356,-0.3725102513 H,0,0.4947838058,0.882922241,-0.4136625925 H,0,0.4895761248,-0.8941940677,-0.4007626115 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0935 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5227 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.8419 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.093 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0974 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 111.3629 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.8695 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.3436 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 108.4892 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 108.3732 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 108.3182 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.654 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.1355 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 110.301 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.1355 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 110.301 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 103.8431 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.3629 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 109.3436 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 110.8695 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 108.3732 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.4892 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.3182 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -179.5142 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -57.4561 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 56.0214 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -58.6132 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,7) 63.445 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 176.9224 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) 60.7487 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,7) -177.1931 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,8) -63.7157 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 179.5142 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -60.7487 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 58.6132 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 57.4561 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 177.1931 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -63.445 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -56.0214 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,5) 63.7157 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,6) -176.9224 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 -0.013239 0.000285 -0.011654 2 6 0 0.042400 -0.011573 1.510019 3 6 0 1.458500 0.000285 2.069700 4 1 0 1.454654 -0.000110 3.163148 5 1 0 1.992961 -0.894194 1.725344 6 1 0 2.006859 0.882922 1.724734 7 17 0 -0.875610 1.447330 2.159150 8 1 0 -0.513587 -0.866510 1.903161 9 1 0 -1.045434 -0.000110 -0.372510 10 1 0 0.494784 0.882922 -0.413663 11 1 0 0.489576 -0.894194 -0.400763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522736 0.000000 3 C 2.549127 1.522736 0.000000 4 H 3.497725 2.174265 1.093455 0.000000 5 H 2.800374 2.151761 1.097416 1.776638 0.000000 6 H 2.806223 2.169176 1.094873 1.775869 1.777171 7 Cl 2.747728 1.841876 2.747728 2.921168 3.728219 8 H 2.160601 1.092977 2.160601 2.492426 2.512999 9 H 1.093455 2.174265 3.497725 4.330280 3.798976 10 H 1.094873 2.169176 2.806223 3.807187 3.158801 11 H 1.097416 2.151761 2.800374 3.798976 2.603938 6 7 8 9 10 6 H 0.000000 7 Cl 2.969158 0.000000 8 H 3.073271 2.355938 0.000000 9 H 3.807187 2.921168 2.492426 0.000000 10 H 2.618991 2.969158 3.073271 1.775869 0.000000 11 H 3.158801 3.728219 2.512999 1.776638 1.777171 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(CHCl),X(C2H6)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575781 -0.908417 1.274564 2 6 0 0.575781 -0.075223 0.000000 3 6 0 0.575781 -0.908417 -1.274564 4 1 0 0.567147 -0.274032 -2.165140 5 1 0 1.479209 -1.530822 -1.301969 6 1 0 -0.297561 -1.567812 -1.309495 7 17 0 -0.898975 1.028227 -0.000000 8 1 0 1.420940 0.617817 0.000000 9 1 0 0.567147 -0.274032 2.165140 10 1 0 -0.297561 -1.567812 1.309495 11 1 0 1.479209 -1.530822 1.301969 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0035925 4.4542563 3.1402333 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 164.7297600885 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 78 RedAO= T EigKep= 5.96D-03 NBF= 48 30 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 48 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/535864/Gau-14668.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 (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=15577735. 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) = -578.743604371 A.U. after 1 cycles NFock= 1 Conv=0.96D-09 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 78 NOA= 21 NOB= 21 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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=15546386. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 4.99D-15 4.17D-09 XBig12= 3.02D+01 2.78D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.99D-15 4.17D-09 XBig12= 2.29D+00 4.88D-01. 24 vectors produced by pass 2 Test12= 4.99D-15 4.17D-09 XBig12= 4.42D-02 3.99D-02. 24 vectors produced by pass 3 Test12= 4.99D-15 4.17D-09 XBig12= 1.65D-04 2.63D-03. 24 vectors produced by pass 4 Test12= 4.99D-15 4.17D-09 XBig12= 2.25D-07 8.73D-05. 11 vectors produced by pass 5 Test12= 4.99D-15 4.17D-09 XBig12= 1.47D-10 2.27D-06. 3 vectors produced by pass 6 Test12= 4.99D-15 4.17D-09 XBig12= 1.03D-13 7.23D-08. InvSVY: IOpt=1 It= 1 EMax= 9.28D-16 Solved reduced A of dimension 134 with 24 vectors. Isotropic polarizability for W= 0.000000 42.45 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') Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52244 -10.25413 -10.19129 -10.19128 -9.43903 Alpha occ. eigenvalues -- -7.20264 -7.19330 -7.19328 -0.85437 -0.75451 Alpha occ. eigenvalues -- -0.70210 -0.58749 -0.47662 -0.45326 -0.42888 Alpha occ. eigenvalues -- -0.40088 -0.37008 -0.36583 -0.35591 -0.28874 Alpha occ. eigenvalues -- -0.28868 Alpha virt. eigenvalues -- 0.02549 0.08746 0.12990 0.14378 0.14832 Alpha virt. eigenvalues -- 0.16582 0.17913 0.18202 0.20365 0.23475 Alpha virt. eigenvalues -- 0.39059 0.44028 0.47118 0.47376 0.50060 Alpha virt. eigenvalues -- 0.50215 0.54469 0.58516 0.59979 0.67013 Alpha virt. eigenvalues -- 0.69410 0.72216 0.76345 0.85055 0.87440 Alpha virt. eigenvalues -- 0.88118 0.88963 0.89938 0.90224 0.91556 Alpha virt. eigenvalues -- 0.93870 0.97095 0.98679 1.03763 1.05026 Alpha virt. eigenvalues -- 1.16505 1.38387 1.44253 1.52041 1.57072 Alpha virt. eigenvalues -- 1.74034 1.87321 1.91048 1.95385 2.03109 Alpha virt. eigenvalues -- 2.07034 2.20900 2.23665 2.24772 2.37523 Alpha virt. eigenvalues -- 2.39979 2.55470 2.64679 4.09887 4.26064 Alpha virt. eigenvalues -- 4.28500 4.44767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121710 0.358033 -0.049615 0.004826 -0.003115 -0.005081 2 C 0.358033 5.033567 0.358033 -0.029864 -0.027495 -0.035948 3 C -0.049615 0.358033 5.121710 0.376757 0.358464 0.377804 4 H 0.004826 -0.029864 0.376757 0.539094 -0.028059 -0.027764 5 H -0.003115 -0.027495 0.358464 -0.028059 0.570385 -0.028297 6 H -0.005081 -0.035948 0.377804 -0.027764 -0.028297 0.543853 7 Cl -0.065077 0.246944 -0.065077 -0.000492 0.005196 -0.000349 8 H -0.044823 0.377923 -0.044823 -0.003431 -0.002036 0.005193 9 H 0.376757 -0.029864 0.004826 -0.000163 -0.000066 -0.000035 10 H 0.377804 -0.035948 -0.005081 -0.000035 -0.000068 0.004728 11 H 0.358464 -0.027495 -0.003115 -0.000066 0.002443 -0.000068 7 8 9 10 11 1 C -0.065077 -0.044823 0.376757 0.377804 0.358464 2 C 0.246944 0.377923 -0.029864 -0.035948 -0.027495 3 C -0.065077 -0.044823 0.004826 -0.005081 -0.003115 4 H -0.000492 -0.003431 -0.000163 -0.000035 -0.000066 5 H 0.005196 -0.002036 -0.000066 -0.000068 0.002443 6 H -0.000349 0.005193 -0.000035 0.004728 -0.000068 7 Cl 17.039474 -0.051203 -0.000492 -0.000349 0.005196 8 H -0.051203 0.577662 -0.003431 0.005193 -0.002036 9 H -0.000492 -0.003431 0.539094 -0.027764 -0.028059 10 H -0.000349 0.005193 -0.027764 0.543853 -0.028297 11 H 0.005196 -0.002036 -0.028059 -0.028297 0.570385 Mulliken charges: 1 1 C -0.429883 2 C -0.187885 3 C -0.429883 4 H 0.169196 5 H 0.152647 6 H 0.165963 7 Cl -0.113773 8 H 0.185811 9 H 0.169196 10 H 0.165963 11 H 0.152647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057923 2 C -0.002074 3 C 0.057923 7 Cl -0.113773 APT charges: 1 1 C 0.009280 2 C 0.500845 3 C 0.009280 4 H -0.002743 5 H -0.017836 6 H 0.000746 7 Cl -0.410424 8 H -0.069315 9 H -0.002743 10 H 0.000746 11 H -0.017836 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010553 2 C 0.431530 3 C -0.010553 7 Cl -0.410424 Electronic spatial extent (au): = 432.8114 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8175 Y= -1.5258 Z= 0.0000 Tot= 2.3730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7471 YY= -33.6265 ZZ= -32.3014 XY= 0.7530 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1446 YY= -0.7348 ZZ= 0.5903 XY= 0.7530 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2974 YYY= 1.4669 ZZZ= 0.0000 XYY= -0.6744 XXY= 0.9307 XXZ= 0.0000 XZZ= -0.0114 YZZ= 1.0556 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.2106 YYYY= -213.7141 ZZZZ= -202.8639 XXXY= 54.7594 XXXZ= 0.0000 YYYX= 57.9691 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -55.9104 XXZZ= -61.9407 YYZZ= -71.0948 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 20.7610 N-N= 1.647297600885D+02 E-N=-1.696874398423D+03 KE= 5.761083934949D+02 Symmetry A' KE= 4.891598873097D+02 Symmetry A" KE= 8.694850618525D+01 Exact polarizability: 43.717 -8.410 43.553 0.000 0.000 40.072 Approx polarizability: 63.143 -11.876 58.971 0.000 -0.000 49.450 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.9474 -5.0792 -1.5780 -0.0053 -0.0046 -0.0030 Low frequencies --- 244.5897 271.6570 321.2422 Diagonal vibrational polarizability: 2.8942220 2.8694730 0.9112624 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 -- 244.5896 271.6570 321.2422 Red. masses -- 1.0315 1.0895 3.1973 Frc consts -- 0.0364 0.0474 0.1944 IR Inten -- 0.0605 0.1830 1.9911 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 0.00 0.04 0.02 -0.15 0.16 -0.09 2 6 0.00 0.00 0.00 0.02 0.01 -0.00 0.00 0.00 -0.18 3 6 -0.03 0.00 0.00 0.00 0.04 -0.02 0.15 -0.16 -0.09 4 1 0.35 0.01 0.00 0.39 0.07 0.00 0.32 -0.30 -0.20 5 1 -0.25 -0.31 0.17 -0.20 -0.27 0.14 0.16 -0.15 0.18 6 1 -0.25 0.31 -0.16 -0.21 0.33 -0.22 0.17 -0.18 -0.15 7 17 0.00 -0.00 -0.00 -0.01 -0.03 0.00 -0.00 0.00 0.14 8 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.00 0.00 -0.21 9 1 -0.35 -0.01 0.00 0.39 0.07 -0.00 -0.32 0.30 -0.20 10 1 0.25 -0.31 -0.16 -0.21 0.33 0.22 -0.17 0.18 -0.15 11 1 0.25 0.31 0.17 -0.20 -0.27 -0.14 -0.16 0.15 0.18 4 5 6 A' A' A' Frequencies -- 337.1300 422.1571 608.9767 Red. masses -- 2.5020 2.4102 3.7986 Frc consts -- 0.1675 0.2531 0.8300 IR Inten -- 2.3682 2.7687 35.3124 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.13 -0.10 -0.07 0.01 -0.15 0.03 -0.06 0.07 2 6 -0.05 0.03 0.00 0.13 0.20 0.00 0.38 -0.11 0.00 3 6 0.10 -0.13 0.10 -0.07 0.01 0.15 0.03 -0.06 -0.07 4 1 0.33 -0.31 -0.03 -0.16 -0.21 -0.01 -0.16 0.01 -0.02 5 1 0.08 -0.18 0.43 -0.16 -0.12 0.15 -0.12 -0.26 -0.43 6 1 0.09 -0.11 0.06 -0.16 0.12 0.49 -0.13 0.14 0.18 7 17 -0.08 0.11 -0.00 0.02 -0.07 -0.00 -0.14 0.08 -0.00 8 1 -0.08 0.06 0.00 0.13 0.20 0.00 0.28 0.02 -0.00 9 1 0.33 -0.31 0.03 -0.16 -0.21 0.01 -0.16 0.01 0.02 10 1 0.09 -0.11 -0.06 -0.16 0.12 -0.49 -0.13 0.14 -0.18 11 1 0.08 -0.18 -0.43 -0.16 -0.12 -0.15 -0.12 -0.26 0.43 7 8 9 A' A" A" Frequencies -- 894.6073 953.2687 961.0878 Red. masses -- 2.6652 1.1977 1.3843 Frc consts -- 1.2567 0.6412 0.7534 IR Inten -- 11.2006 1.2029 0.2893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.21 -0.03 -0.08 -0.02 0.08 -0.07 0.04 2 6 -0.05 0.23 0.00 0.00 0.00 -0.05 -0.00 -0.00 -0.08 3 6 0.01 -0.06 -0.21 0.03 0.08 -0.02 -0.08 0.07 0.04 4 1 -0.04 -0.38 -0.44 -0.08 -0.32 -0.30 0.18 -0.06 -0.05 5 1 -0.05 -0.16 -0.06 -0.08 -0.08 0.18 0.09 0.29 0.47 6 1 -0.01 -0.06 0.05 -0.01 0.10 0.43 0.12 -0.17 -0.13 7 17 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 8 1 -0.09 0.28 0.00 0.00 -0.00 0.32 -0.00 0.00 -0.37 9 1 -0.04 -0.38 0.44 0.08 0.32 -0.30 -0.18 0.06 -0.05 10 1 -0.01 -0.06 -0.05 0.01 -0.10 0.43 -0.12 0.17 -0.13 11 1 -0.05 -0.16 0.06 0.08 0.08 0.18 -0.09 -0.29 0.47 10 11 12 A' A" A' Frequencies -- 1094.2759 1156.0641 1199.3380 Red. masses -- 1.3589 2.1647 1.8456 Frc consts -- 0.9587 1.7045 1.5641 IR Inten -- 15.3266 3.1698 17.2534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.03 0.08 0.04 -0.11 -0.03 -0.12 -0.04 2 6 0.11 0.01 -0.00 0.00 -0.00 0.25 0.03 0.20 0.00 3 6 -0.09 0.03 -0.03 -0.08 -0.04 -0.11 -0.03 -0.12 0.04 4 1 0.18 -0.13 -0.14 0.12 -0.21 -0.24 0.06 0.26 0.29 5 1 0.08 0.23 0.34 0.02 0.07 0.18 0.10 0.08 -0.26 6 1 0.11 -0.22 -0.15 0.10 -0.28 -0.23 -0.04 -0.07 -0.44 7 17 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 8 1 0.42 -0.35 -0.00 0.00 0.00 0.56 0.20 0.02 0.00 9 1 0.18 -0.13 0.14 -0.12 0.21 -0.24 0.06 0.26 -0.29 10 1 0.11 -0.22 0.15 -0.10 0.28 -0.23 -0.04 -0.07 0.44 11 1 0.08 0.23 -0.34 -0.02 -0.07 0.18 0.10 0.08 0.26 13 14 15 A' A" A" Frequencies -- 1306.1124 1378.1518 1433.3162 Red. masses -- 1.2197 1.3450 1.2910 Frc consts -- 1.2259 1.5052 1.5626 IR Inten -- 41.0732 2.7048 8.5358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 0.04 0.04 0.02 -0.01 0.05 -0.09 2 6 0.10 -0.05 -0.00 -0.00 -0.00 -0.15 -0.00 0.00 0.05 3 6 -0.06 -0.01 -0.00 -0.04 -0.04 0.02 0.01 -0.05 -0.09 4 1 0.12 0.03 0.02 0.06 0.16 0.16 -0.06 0.32 0.18 5 1 0.03 0.10 0.11 0.10 0.17 0.07 0.11 0.09 0.38 6 1 0.05 -0.13 -0.10 -0.08 0.02 -0.04 -0.13 0.13 0.35 7 17 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.56 0.73 -0.00 0.00 -0.00 0.87 0.00 -0.00 -0.18 9 1 0.12 0.03 -0.02 -0.06 -0.16 0.16 0.06 -0.32 0.18 10 1 0.05 -0.13 0.10 0.08 -0.02 -0.04 0.13 -0.13 0.35 11 1 0.03 0.10 -0.11 -0.10 -0.17 0.07 -0.11 -0.09 0.38 16 17 18 A' A" A" Frequencies -- 1448.3174 1509.5630 1515.8451 Red. masses -- 1.2321 1.0472 1.0453 Frc consts -- 1.5228 1.4060 1.4152 IR Inten -- 4.2710 1.7329 0.5983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.08 0.01 0.03 0.01 0.04 -0.01 -0.01 2 6 -0.00 0.01 -0.00 0.00 0.00 0.03 0.00 -0.00 -0.01 3 6 0.00 -0.06 -0.08 -0.01 -0.03 0.01 -0.04 0.01 -0.01 4 1 -0.04 0.32 0.20 0.24 -0.20 -0.12 0.45 0.13 0.08 5 1 0.17 0.17 0.35 0.25 0.37 -0.22 -0.08 -0.07 -0.22 6 1 -0.18 0.18 0.31 -0.23 0.27 0.09 0.16 -0.25 0.35 7 17 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 1 0.01 -0.00 0.00 0.00 -0.00 -0.12 -0.00 0.00 -0.01 9 1 -0.04 0.32 -0.20 -0.24 0.20 -0.12 -0.45 -0.13 0.08 10 1 -0.18 0.18 -0.31 0.23 -0.27 0.09 -0.16 0.25 0.35 11 1 0.17 0.17 -0.35 -0.25 -0.37 -0.22 0.08 0.07 -0.22 19 20 21 A' A' A" Frequencies -- 1521.9325 1535.9828 3049.1437 Red. masses -- 1.0437 1.0461 1.0387 Frc consts -- 1.4244 1.4541 5.6895 IR Inten -- 6.6859 6.5877 11.2074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.03 0.01 0.02 0.01 -0.03 0.02 2 6 -0.01 -0.03 0.00 -0.03 0.01 0.00 -0.00 -0.00 -0.00 3 6 -0.01 -0.02 0.03 -0.03 0.01 -0.02 -0.01 0.03 0.02 4 1 0.20 -0.24 -0.15 0.46 0.13 0.07 -0.01 0.18 -0.23 5 1 0.24 0.36 -0.23 -0.05 -0.04 -0.25 0.45 -0.30 -0.01 6 1 -0.23 0.28 0.03 0.12 -0.21 0.37 -0.28 -0.20 -0.01 7 17 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.03 -0.00 -0.00 0.03 -0.06 -0.00 0.00 0.00 0.00 9 1 0.20 -0.24 0.15 0.46 0.13 -0.07 0.01 -0.18 -0.23 10 1 -0.23 0.28 -0.03 0.12 -0.21 -0.37 0.28 0.20 -0.01 11 1 0.24 0.36 0.23 -0.05 -0.04 0.25 -0.45 0.30 -0.01 22 23 24 A' A' A" Frequencies -- 3054.7423 3102.9935 3117.9466 Red. masses -- 1.0383 1.0891 1.0985 Frc consts -- 5.7087 6.1783 6.2919 IR Inten -- 22.9955 1.4578 3.4571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.03 0.01 0.00 0.06 -0.01 -0.02 2 6 0.00 0.00 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.03 0.01 -0.00 -0.06 0.01 -0.02 4 1 -0.01 0.18 -0.25 0.01 -0.01 0.02 -0.01 -0.15 0.20 5 1 0.44 -0.30 -0.01 -0.13 0.10 0.00 0.36 -0.25 -0.01 6 1 -0.29 -0.21 -0.01 -0.23 -0.17 -0.01 0.39 0.30 0.01 7 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 -0.01 -0.01 -0.00 0.67 0.57 -0.00 -0.00 -0.00 0.00 9 1 -0.01 0.18 0.25 0.01 -0.01 -0.02 0.01 0.15 0.20 10 1 -0.29 -0.21 0.01 -0.23 -0.17 0.01 -0.39 -0.30 0.01 11 1 0.44 -0.30 0.01 -0.13 0.10 -0.00 -0.36 0.25 -0.01 25 26 27 A' A" A' Frequencies -- 3126.0745 3144.5034 3148.7082 Red. masses -- 1.0971 1.1034 1.1026 Frc consts -- 6.3169 6.4283 6.4409 IR Inten -- 37.9626 13.7156 29.9551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.02 -0.02 -0.05 -0.04 0.03 0.05 0.03 2 6 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 3 6 -0.05 0.02 -0.02 0.02 0.05 -0.04 0.03 0.05 -0.03 4 1 -0.01 -0.21 0.29 0.01 -0.35 0.48 0.01 -0.31 0.43 5 1 0.35 -0.24 -0.01 0.07 -0.04 -0.01 0.02 -0.00 -0.01 6 1 0.27 0.21 0.01 -0.30 -0.22 -0.01 -0.34 -0.25 -0.02 7 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.28 0.24 -0.00 0.00 0.00 -0.00 -0.22 -0.19 -0.00 9 1 -0.01 -0.21 -0.29 -0.01 0.35 0.48 0.01 -0.31 -0.43 10 1 0.27 0.21 -0.01 0.30 0.22 -0.01 -0.34 -0.25 0.02 11 1 0.35 -0.24 0.01 -0.07 0.04 -0.01 0.02 -0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 78.02363 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 225.491390 405.172281 574.715649 X -0.633204 -0.000000 0.773985 Y 0.773985 0.000000 0.633204 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38411 0.21377 0.15071 Rotational constants (GHZ): 8.00359 4.45426 3.14023 Zero-point vibrational energy 250364.8 (Joules/Mol) 59.83863 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 351.91 390.85 462.20 485.05 607.39 (Kelvin) 876.18 1287.14 1371.54 1382.79 1574.42 1663.32 1725.58 1879.20 1982.85 2062.22 2083.81 2171.92 2180.96 2189.72 2209.94 4387.04 4395.09 4464.52 4486.03 4497.72 4524.24 4530.29 Zero-point correction= 0.095359 (Hartree/Particle) Thermal correction to Energy= 0.100610 Thermal correction to Enthalpy= 0.101554 Thermal correction to Gibbs Free Energy= 0.067208 Sum of electronic and zero-point Energies= -578.648245 Sum of electronic and thermal Energies= -578.642995 Sum of electronic and thermal Enthalpies= -578.642050 Sum of electronic and thermal Free Energies= -578.676396 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.134 17.937 72.287 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.466 Vibrational 61.356 11.975 7.843 Vibration 1 0.660 1.772 1.769 Vibration 2 0.675 1.725 1.586 Vibration 3 0.707 1.633 1.304 Vibration 4 0.718 1.601 1.226 Vibration 5 0.784 1.422 0.885 Vibration 6 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.122013D-30 -30.913593 -71.181180 Total V=0 0.888027D+13 12.948426 29.814854 Vib (Bot) 0.549106D-43 -43.260344 -99.610622 Vib (Bot) 1 0.799982D+00 -0.096920 -0.223167 Vib (Bot) 2 0.710814D+00 -0.148244 -0.341344 Vib (Bot) 3 0.584738D+00 -0.233039 -0.536592 Vib (Bot) 4 0.551777D+00 -0.258237 -0.594612 Vib (Bot) 5 0.415246D+00 -0.381694 -0.878883 Vib (Bot) 6 0.242931D+00 -0.614517 -1.414978 Vib (V=0) 0.399647D+01 0.601676 1.385411 Vib (V=0) 1 0.144338D+01 0.159381 0.366989 Vib (V=0) 2 0.136906D+01 0.136421 0.314121 Vib (V=0) 3 0.126936D+01 0.103586 0.238515 Vib (V=0) 4 0.124462D+01 0.095036 0.218830 Vib (V=0) 5 0.114995D+01 0.060677 0.139715 Vib (V=0) 6 0.105589D+01 0.023619 0.054385 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270890D+08 7.432793 17.114639 Rotational 0.820270D+05 4.913957 11.314804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000131 -0.000007301 -0.000031481 2 6 0.000003043 0.000014007 -0.000002151 3 6 0.000029637 -0.000007301 0.000010617 4 1 -0.000002238 0.000001749 0.000002904 5 1 -0.000010660 -0.000002645 -0.000002363 6 1 -0.000007633 0.000002279 -0.000002510 7 17 -0.000003645 -0.000001038 0.000002578 8 1 -0.000003383 -0.000001133 0.000002392 9 1 -0.000003484 0.000001749 0.000001142 10 1 -0.000000178 0.000002279 0.000008033 11 1 -0.000001326 -0.000002645 0.000010838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031481 RMS 0.000009151 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012078 RMS 0.000005253 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 --- 0.00283 0.00348 0.03454 0.04574 0.04637 Eigenvalues --- 0.04713 0.04831 0.05413 0.08632 0.12628 Eigenvalues --- 0.12876 0.13079 0.13881 0.14633 0.15138 Eigenvalues --- 0.17838 0.18144 0.22956 0.29347 0.31386 Eigenvalues --- 0.33612 0.33755 0.34194 0.34391 0.34430 Eigenvalues --- 0.34959 0.35060 Angle between quadratic step and forces= 42.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87755 0.00001 0.00000 0.00005 0.00005 2.87761 R2 2.06633 0.00000 0.00000 0.00000 0.00000 2.06634 R3 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 R4 2.07382 -0.00000 0.00000 -0.00001 -0.00001 2.07380 R5 2.87755 0.00001 0.00000 0.00005 0.00005 2.87761 R6 3.48064 0.00000 0.00000 -0.00001 -0.00001 3.48063 R7 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 R8 2.06633 0.00000 0.00000 0.00000 0.00000 2.06634 R9 2.07382 -0.00000 0.00000 -0.00001 -0.00001 2.07380 R10 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A1 1.94365 0.00000 0.00000 -0.00001 -0.00001 1.94364 A2 1.93504 -0.00001 0.00000 -0.00007 -0.00007 1.93497 A3 1.90841 -0.00001 0.00000 -0.00009 -0.00009 1.90831 A4 1.89349 0.00000 0.00000 0.00003 0.00003 1.89353 A5 1.89147 0.00001 0.00000 0.00006 0.00006 1.89153 A6 1.89051 0.00001 0.00000 0.00008 0.00008 1.89059 A7 1.98364 -0.00000 0.00000 -0.00001 -0.00001 1.98363 A8 1.90477 0.00000 0.00000 0.00005 0.00005 1.90482 A9 1.92511 -0.00000 0.00000 -0.00003 -0.00003 1.92509 A10 1.90477 0.00000 0.00000 0.00005 0.00005 1.90482 A11 1.92511 -0.00000 0.00000 -0.00003 -0.00003 1.92509 A12 1.81240 -0.00000 0.00000 -0.00004 -0.00004 1.81237 A13 1.94365 0.00000 0.00000 -0.00001 -0.00001 1.94364 A14 1.90841 -0.00001 0.00000 -0.00009 -0.00009 1.90831 A15 1.93504 -0.00001 0.00000 -0.00007 -0.00007 1.93497 A16 1.89147 0.00001 0.00000 0.00006 0.00006 1.89153 A17 1.89349 0.00000 0.00000 0.00003 0.00003 1.89353 A18 1.89051 0.00001 0.00000 0.00008 0.00008 1.89059 D1 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D2 -1.00280 0.00000 0.00000 0.00010 0.00010 -1.00270 D3 0.97776 0.00000 0.00000 0.00007 0.00007 0.97782 D4 -1.02299 -0.00000 0.00000 -0.00000 -0.00000 -1.02300 D5 1.10732 0.00000 0.00000 0.00009 0.00009 1.10741 D6 3.08788 -0.00000 0.00000 0.00006 0.00006 3.08794 D7 1.06026 -0.00000 0.00000 -0.00000 -0.00000 1.06026 D8 -3.09260 0.00000 0.00000 0.00009 0.00009 -3.09251 D9 -1.11205 -0.00000 0.00000 0.00006 0.00006 -1.11199 D10 3.13311 0.00000 0.00000 -0.00000 -0.00000 3.13311 D11 -1.06026 0.00000 0.00000 0.00000 0.00000 -1.06026 D12 1.02299 0.00000 0.00000 0.00000 0.00000 1.02300 D13 1.00280 -0.00000 0.00000 -0.00010 -0.00010 1.00270 D14 3.09260 -0.00000 0.00000 -0.00009 -0.00009 3.09251 D15 -1.10732 -0.00000 0.00000 -0.00009 -0.00009 -1.10741 D16 -0.97776 -0.00000 0.00000 -0.00007 -0.00007 -0.97782 D17 1.11205 0.00000 0.00000 -0.00006 -0.00006 1.11199 D18 -3.08788 0.00000 0.00000 -0.00006 -0.00006 -3.08794 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-4.894013D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5227 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5227 -DE/DX = 0.0 ! ! R6 R(2,7) 1.8419 -DE/DX = 0.0 ! ! R7 R(2,8) 1.093 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0935 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,9) 111.3629 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.8695 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3436 -DE/DX = 0.0 ! ! A4 A(9,1,10) 108.4892 -DE/DX = 0.0 ! ! A5 A(9,1,11) 108.3732 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.3182 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.654 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.1355 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.301 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.1355 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.301 -DE/DX = 0.0 ! ! A12 A(7,2,8) 103.8431 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3629 -DE/DX = 0.0 ! ! A14 A(2,3,5) 109.3436 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.8695 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.3732 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.4892 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.3182 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -179.5142 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -57.4561 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 56.0214 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -58.6132 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 63.445 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 176.9224 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 60.7487 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -177.1931 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) -63.7157 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.5142 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -60.7487 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 58.6132 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 57.4561 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 177.1931 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -63.445 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -56.0214 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 63.7157 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) -176.9224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.933618D+00 0.237302D+01 0.791555D+01 x 0.498402D+00 0.126681D+01 0.422563D+01 y -0.706425D+00 -0.179555D+01 -0.598932D+01 z -0.352424D+00 -0.895772D+00 -0.298797D+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 0.424475D+02 0.629008D+01 0.699865D+01 aniso 0.149973D+02 0.222237D+01 0.247272D+01 xx 0.425523D+02 0.630561D+01 0.701593D+01 yx -0.686620D+01 -0.101747D+01 -0.113208D+01 yy 0.434779D+02 0.644276D+01 0.716853D+01 zx -0.175358D+01 -0.259853D+00 -0.289126D+00 zy 0.485514D+01 0.719457D+00 0.800504D+00 zz 0.413124D+02 0.612186D+01 0.681149D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03144101 -0.00964189 -0.00545009 6 1.58045692 2.14840940 -1.01783135 6 4.27404083 2.15086426 -0.00545009 1 5.37113900 3.71691729 -0.78876198 1 4.23201345 2.35008712 2.05834597 1 5.23700123 0.37904645 -0.46823680 17 1.66786511 1.97422135 -4.49301277 1 0.67001400 3.96275066 -0.63671338 1 -1.94271304 0.04680024 -0.78876198 1 0.81352052 -1.84067195 -0.46823680 1 -0.16604395 0.14312623 2.05834597 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.933618D+00 0.237302D+01 0.791555D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.933618D+00 0.237302D+01 0.791555D+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 0.424475D+02 0.629008D+01 0.699865D+01 aniso 0.149973D+02 0.222237D+01 0.247272D+01 xx 0.391200D+02 0.579698D+01 0.645001D+01 yx 0.189806D+01 0.281263D+00 0.312948D+00 yy 0.362899D+02 0.537761D+01 0.598340D+01 zx 0.616824D+00 0.914039D-01 0.101701D+00 zy -0.122921D+01 -0.182151D+00 -0.202670D+00 zz 0.519327D+02 0.769563D+01 0.856255D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C3H7Cl1\BESSELMAN\21-Oct-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C3H7Cl isopropyl chloride\\0,1\C,-0.0132391318,0.0002849784,-0.01 16539118\C,0.0423995622,-0.0115727604,1.5100189821\C,1.4585002935,0.00 02849784,2.0696999438\H,1.4546538287,-0.0001104356,3.1631484076\H,1.99 29605792,-0.8941940677,1.7253440735\H,2.0068586917,0.882922241,1.72473 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HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 26.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:27:12 2020.