Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/236686/Gau-2753916.inp" -scrdir="/scratch/webmo-1704971/236686/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2753917. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Mar-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------------------- C2H5OCl 2-chloroethanol isomer A -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.51557 B2 1.4263 B3 0.9627 B4 1.09515 B5 1.09515 B6 1.81132 B7 1.0871 B8 1.0871 A1 106.02945 A2 109.12308 A3 109.80605 A4 109.80602 A5 110.13743 A6 111.28559 A7 111.28558 D1 30. D2 120.40881 D3 -120.40879 D4 59.99998 D5 178.63266 D6 -58.63262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5156 estimate D2E/DX2 ! ! R2 R(1,7) 1.8113 estimate D2E/DX2 ! ! R3 R(1,8) 1.0871 estimate D2E/DX2 ! ! R4 R(1,9) 1.0871 estimate D2E/DX2 ! ! R5 R(2,3) 1.4263 estimate D2E/DX2 ! ! R6 R(2,5) 1.0951 estimate D2E/DX2 ! ! R7 R(2,6) 1.0951 estimate D2E/DX2 ! ! R8 R(3,4) 0.9627 estimate D2E/DX2 ! ! A1 A(2,1,7) 110.1374 estimate D2E/DX2 ! ! A2 A(2,1,8) 111.2856 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.2856 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.1115 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.1114 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.7373 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.0295 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.806 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.806 estimate D2E/DX2 ! ! A10 A(3,2,5) 111.355 estimate D2E/DX2 ! ! A11 A(3,2,6) 111.355 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.4695 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.1231 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -179.5912 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -60.4088 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 178.6327 estimate D2E/DX2 ! ! D5 D(8,1,2,5) -60.9585 estimate D2E/DX2 ! ! D6 D(8,1,2,6) 58.2239 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -58.6326 estimate D2E/DX2 ! ! D8 D(9,1,2,5) 61.7762 estimate D2E/DX2 ! ! D9 D(9,1,2,6) -179.0414 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 30.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) -89.3975 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 149.3974 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= 43 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 1.515572 3 8 0 1.370848 0.000000 1.909419 4 1 0 1.891480 0.454790 1.239413 5 1 0 -0.521536 0.888624 1.886649 6 1 0 -0.521536 -0.888624 1.886649 7 17 0 0.850296 -1.472754 -0.623588 8 1 0 -1.012648 -0.024171 -0.394634 9 1 0 0.527258 0.864894 -0.394634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515572 0.000000 3 O 2.350554 1.426302 0.000000 4 H 2.306659 1.964890 0.962704 0.000000 5 H 2.149674 1.095149 2.090763 2.535700 0.000000 6 H 2.149673 1.095149 2.090762 2.836604 1.777249 7 Cl 1.811317 2.732766 2.975920 2.875806 3.709356 8 H 1.087096 2.162158 3.315162 3.366522 2.505721 9 H 1.087096 2.162159 2.601604 2.167809 2.510933 6 7 8 9 6 H 0.000000 7 Cl 2.919660 0.000000 8 H 2.488518 2.370943 0.000000 9 H 3.062523 2.370943 1.778130 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038363 0.874035 0.338406 2 6 0 -1.240344 0.458088 -0.360775 3 8 0 -1.527559 -0.862147 0.096201 4 1 0 -1.188817 -0.966753 0.991249 5 1 0 -2.046690 1.153224 -0.103980 6 1 0 -1.094463 0.481583 -1.445909 7 17 0 1.381535 -0.263248 -0.089785 8 1 0 0.350972 1.868620 0.030425 9 1 0 -0.074739 0.842977 1.419156 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3064284 3.6711751 3.1241032 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 165.2156324432 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 1.15D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.714510292 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0027 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.54523 -19.13318 -10.24340 -10.24024 -9.45943 Alpha occ. eigenvalues -- -7.22405 -7.21426 -7.21407 -1.03896 -0.86168 Alpha occ. eigenvalues -- -0.74474 -0.64288 -0.51121 -0.49913 -0.48652 Alpha occ. eigenvalues -- -0.42587 -0.40526 -0.35515 -0.31092 -0.30496 Alpha occ. eigenvalues -- -0.29197 Alpha virt. eigenvalues -- -0.01035 -0.00019 0.01608 0.03006 0.03869 Alpha virt. eigenvalues -- 0.05870 0.06918 0.07791 0.08787 0.09099 Alpha virt. eigenvalues -- 0.10990 0.11946 0.13660 0.15531 0.17161 Alpha virt. eigenvalues -- 0.18789 0.19390 0.20158 0.21914 0.23344 Alpha virt. eigenvalues -- 0.23788 0.25428 0.26555 0.31379 0.37379 Alpha virt. eigenvalues -- 0.38379 0.39044 0.41920 0.44486 0.45598 Alpha virt. eigenvalues -- 0.46513 0.47789 0.49747 0.50477 0.52188 Alpha virt. eigenvalues -- 0.53917 0.56184 0.60185 0.62204 0.64250 Alpha virt. eigenvalues -- 0.66395 0.67585 0.71869 0.76944 0.79634 Alpha virt. eigenvalues -- 0.83679 0.88499 0.93585 0.97312 0.99696 Alpha virt. eigenvalues -- 1.04026 1.08392 1.11363 1.14155 1.19549 Alpha virt. eigenvalues -- 1.21750 1.22006 1.30005 1.31984 1.38354 Alpha virt. eigenvalues -- 1.47501 1.51881 1.59168 1.68656 1.70720 Alpha virt. eigenvalues -- 1.74964 1.80069 1.85707 1.97675 2.01974 Alpha virt. eigenvalues -- 2.10378 2.13358 2.18396 2.20482 2.25891 Alpha virt. eigenvalues -- 2.26235 2.28670 2.35191 2.36578 2.39216 Alpha virt. eigenvalues -- 2.40638 2.42638 2.44033 2.47388 2.50464 Alpha virt. eigenvalues -- 2.53639 2.63391 2.66855 2.72231 2.75835 Alpha virt. eigenvalues -- 2.77827 2.79368 2.94804 3.16011 3.20518 Alpha virt. eigenvalues -- 3.28914 3.30600 3.34995 3.37629 3.41822 Alpha virt. eigenvalues -- 3.42715 3.49585 3.53966 3.54768 3.73578 Alpha virt. eigenvalues -- 3.87117 4.17100 4.19122 4.40535 5.03329 Alpha virt. eigenvalues -- 5.40575 5.74148 6.87017 6.97725 7.03149 Alpha virt. eigenvalues -- 7.12837 7.30655 9.77647 23.81730 23.92214 Alpha virt. eigenvalues -- 25.90823 25.97644 26.95509 49.94084 215.76974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075029 0.299259 -0.081849 -0.010633 -0.033244 -0.038518 2 C 0.299259 4.914378 0.204625 -0.004985 0.379051 0.449714 3 O -0.081849 0.204625 8.078625 0.262702 -0.047653 -0.044817 4 H -0.010633 -0.004985 0.262702 0.495207 0.000679 0.006149 5 H -0.033244 0.379051 -0.047653 0.000679 0.623850 -0.049357 6 H -0.038518 0.449714 -0.044817 0.006149 -0.049357 0.564129 7 Cl 0.188246 -0.036627 0.003444 0.001106 0.021981 -0.017152 8 H 0.422399 -0.071257 0.007073 0.001515 0.001573 -0.003105 9 H 0.408288 -0.034218 -0.006923 0.002441 -0.006278 0.006978 7 8 9 1 C 0.188246 0.422399 0.408288 2 C -0.036627 -0.071257 -0.034218 3 O 0.003444 0.007073 -0.006923 4 H 0.001106 0.001515 0.002441 5 H 0.021981 0.001573 -0.006278 6 H -0.017152 -0.003105 0.006978 7 Cl 16.998863 -0.040828 -0.058195 8 H -0.040828 0.576906 -0.038708 9 H -0.058195 -0.038708 0.587258 Mulliken charges: 1 1 C -0.228977 2 C -0.099940 3 O -0.375226 4 H 0.245819 5 H 0.109396 6 H 0.125979 7 Cl -0.060838 8 H 0.144431 9 H 0.139357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054811 2 C 0.135435 3 O -0.129407 7 Cl -0.060838 Electronic spatial extent (au): = 407.0533 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6845 Y= 2.3721 Z= 1.1791 Tot= 2.7360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3295 YY= -31.6141 ZZ= -29.3678 XY= -2.7622 XZ= -0.8790 YZ= -1.3598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8924 YY= 0.8231 ZZ= 3.0693 XY= -2.7622 XZ= -0.8790 YZ= -1.3598 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2674 YYY= 0.0389 ZZZ= 2.7213 XYY= 2.4092 XXY= 2.9082 XXZ= -0.2872 XZZ= -3.8973 YZZ= -2.1840 YYZ= 1.7908 XYZ= 2.2669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -353.6560 YYYY= -120.1561 ZZZZ= -57.6840 XXXY= -14.9070 XXXZ= -3.2290 YYYX= 1.0967 YYYZ= -4.0285 ZZZX= -2.3512 ZZZY= -2.6368 XXYY= -78.6078 XXZZ= -65.7660 YYZZ= -29.5523 XXYZ= -0.7625 YYXZ= -3.5454 ZZXY= 2.8864 N-N= 1.652156324432D+02 E-N=-1.786019583374D+03 KE= 6.130314738956D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015704911 -0.003288094 0.001586998 2 6 0.016189013 0.002413090 -0.016649012 3 8 -0.005683649 -0.002878124 0.019885618 4 1 -0.000622524 0.000022862 0.001312871 5 1 -0.000597932 0.001742109 -0.000107173 6 1 0.007535187 0.000957774 0.003194541 7 17 -0.000999439 -0.000657221 -0.004509012 8 1 -0.000481108 0.000476933 -0.003150663 9 1 0.000365362 0.001210670 -0.001564167 ------------------------------------------------------------------- Cartesian Forces: Max 0.019885618 RMS 0.007072919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040600755 RMS 0.008939463 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00560 0.01344 0.05642 0.05800 0.05807 Eigenvalues --- 0.06082 0.10830 0.13466 0.16000 0.16000 Eigenvalues --- 0.16000 0.21963 0.22320 0.25245 0.30797 Eigenvalues --- 0.34224 0.34224 0.35150 0.35150 0.41525 Eigenvalues --- 0.54896 RFO step: Lambda=-1.21114698D-02 EMin= 5.59960150D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12019510 RMS(Int)= 0.00580308 Iteration 2 RMS(Cart)= 0.00685133 RMS(Int)= 0.00139742 Iteration 3 RMS(Cart)= 0.00001875 RMS(Int)= 0.00139728 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00139728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86402 0.00764 0.00000 0.02386 0.02386 2.88788 R2 3.42289 0.00162 0.00000 0.00611 0.00611 3.42901 R3 2.05431 0.00158 0.00000 0.00435 0.00435 2.05866 R4 2.05431 0.00171 0.00000 0.00470 0.00470 2.05901 R5 2.69532 -0.00021 0.00000 -0.00049 -0.00049 2.69483 R6 2.06953 0.00166 0.00000 0.00469 0.00469 2.07422 R7 2.06953 -0.00328 0.00000 -0.00926 -0.00926 2.06027 R8 1.81925 -0.00124 0.00000 -0.00221 -0.00221 1.81704 A1 1.92226 0.00973 0.00000 0.04369 0.04342 1.96568 A2 1.94230 0.00178 0.00000 0.00995 0.00979 1.95209 A3 1.94230 -0.00081 0.00000 -0.00279 -0.00288 1.93942 A4 1.86945 -0.00551 0.00000 -0.02467 -0.02499 1.84446 A5 1.86945 -0.00352 0.00000 -0.00851 -0.00872 1.86073 A6 1.91528 -0.00201 0.00000 -0.01908 -0.01905 1.89623 A7 1.85056 0.04060 0.00000 0.18373 0.18298 2.03354 A8 1.91648 -0.01071 0.00000 -0.03647 -0.03690 1.87958 A9 1.91648 -0.00463 0.00000 -0.00282 -0.00150 1.91498 A10 1.94351 -0.01162 0.00000 -0.03818 -0.04033 1.90318 A11 1.94351 -0.01779 0.00000 -0.09251 -0.09538 1.84813 A12 1.89315 0.00431 0.00000 -0.01127 -0.01381 1.87934 A13 1.90456 0.00033 0.00000 0.00190 0.00190 1.90646 D1 1.04720 -0.00061 0.00000 0.01461 0.01523 1.06243 D2 -3.13446 0.00348 0.00000 0.05686 0.05717 -3.07729 D3 -1.05433 -0.00064 0.00000 0.01892 0.01791 -1.03642 D4 3.11773 -0.00008 0.00000 0.01831 0.01905 3.13678 D5 -1.06393 0.00401 0.00000 0.06056 0.06099 -1.00294 D6 1.01620 -0.00012 0.00000 0.02262 0.02173 1.03792 D7 -1.02333 -0.00198 0.00000 -0.00118 -0.00059 -1.02392 D8 1.07820 0.00211 0.00000 0.04107 0.04135 1.11955 D9 -3.12486 -0.00201 0.00000 0.00313 0.00209 -3.12278 D10 0.52360 -0.00089 0.00000 0.01296 0.01551 0.53911 D11 -1.56028 -0.00637 0.00000 -0.03424 -0.03177 -1.59205 D12 2.60748 0.00853 0.00000 0.07086 0.06585 2.67333 Item Value Threshold Converged? Maximum Force 0.040601 0.000450 NO RMS Force 0.008939 0.000300 NO Maximum Displacement 0.397445 0.001800 NO RMS Displacement 0.118265 0.001200 NO Predicted change in Energy=-6.405841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028418 -0.021437 -0.044094 2 6 0 0.054515 0.007940 1.481569 3 8 0 1.363228 0.026281 2.047733 4 1 0 1.960630 0.484599 1.449732 5 1 0 -0.498307 0.890349 1.828753 6 1 0 -0.436698 -0.873796 1.893742 7 17 0 0.756265 -1.493769 -0.757614 8 1 0 -1.060030 -0.038935 -0.393745 9 1 0 0.472976 0.841527 -0.481229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528198 0.000000 3 O 2.512905 1.426045 0.000000 4 H 2.538484 1.965067 0.961535 0.000000 5 H 2.135347 1.097631 2.063947 2.520845 0.000000 6 H 2.156018 1.090246 2.018313 2.790979 1.766416 7 Cl 1.814552 2.785951 3.247911 3.199502 3.734604 8 H 1.089397 2.182020 3.440529 3.577273 2.473580 9 H 1.089582 2.173143 2.802288 2.463559 2.506351 6 7 8 9 6 H 0.000000 7 Cl 2.972746 0.000000 8 H 2.513589 2.355392 0.000000 9 H 3.067625 2.368596 1.770021 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122267 0.869591 0.299654 2 6 0 -1.212344 0.470965 -0.329074 3 8 0 -1.760371 -0.780326 0.080244 4 1 0 -1.498099 -0.959262 0.987848 5 1 0 -1.935283 1.267359 -0.110190 6 1 0 -1.105018 0.409805 -1.412299 7 17 0 1.449640 -0.310045 -0.073361 8 1 0 0.472393 1.833046 -0.069062 9 1 0 0.045550 0.919094 1.385404 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8865968 3.2480767 2.8135260 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.3658128506 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 1.24D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236686/Gau-2753917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999562 0.011268 0.003754 0.027105 Ang= 3.39 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.718919923 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003715716 0.000905285 0.006111409 2 6 -0.000865277 -0.001550552 0.000222265 3 8 -0.004444595 -0.002205046 -0.006347833 4 1 0.001988495 0.001654523 -0.000379693 5 1 -0.001749312 0.001054901 -0.002103340 6 1 -0.000440544 -0.000429464 0.000088354 7 17 0.001115427 -0.000144107 -0.000020025 8 1 -0.000092654 0.000942872 0.003559100 9 1 0.000772743 -0.000228412 -0.001130238 ------------------------------------------------------------------- Cartesian Forces: Max 0.006347833 RMS 0.002377870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008833820 RMS 0.002735367 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-6.41D-03 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6634D-01 Trust test= 6.88D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.01341 0.04544 0.05497 0.05762 Eigenvalues --- 0.06016 0.12246 0.13853 0.15882 0.16000 Eigenvalues --- 0.16083 0.22139 0.24735 0.25308 0.33601 Eigenvalues --- 0.34194 0.34434 0.35138 0.35303 0.42082 Eigenvalues --- 0.55013 RFO step: Lambda=-4.31576981D-04 EMin= 5.64460733D-03 Quartic linear search produced a step of -0.18940. Iteration 1 RMS(Cart)= 0.01985018 RMS(Int)= 0.00025766 Iteration 2 RMS(Cart)= 0.00014256 RMS(Int)= 0.00021860 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88788 -0.00883 -0.00452 -0.01816 -0.02267 2.86520 R2 3.42901 0.00061 -0.00116 0.00322 0.00206 3.43107 R3 2.05866 -0.00107 -0.00082 -0.00153 -0.00236 2.05631 R4 2.05901 0.00063 -0.00089 0.00245 0.00156 2.06057 R5 2.69483 -0.00493 0.00009 -0.00972 -0.00963 2.68521 R6 2.07422 0.00106 -0.00089 0.00352 0.00263 2.07685 R7 2.06027 0.00058 0.00175 -0.00061 0.00115 2.06141 R8 1.81704 0.00226 0.00042 0.00285 0.00327 1.82031 A1 1.96568 -0.00006 -0.00822 0.00909 0.00091 1.96658 A2 1.95209 -0.00482 -0.00185 -0.02257 -0.02438 1.92771 A3 1.93942 0.00207 0.00055 0.00943 0.01001 1.94943 A4 1.84446 0.00276 0.00473 0.00960 0.01438 1.85884 A5 1.86073 -0.00101 0.00165 -0.00687 -0.00519 1.85554 A6 1.89623 0.00129 0.00361 0.00178 0.00543 1.90165 A7 2.03354 -0.00756 -0.03466 0.00773 -0.02685 2.00670 A8 1.87958 -0.00067 0.00699 -0.01780 -0.01071 1.86887 A9 1.91498 0.00185 0.00028 0.00408 0.00415 1.91913 A10 1.90318 0.00443 0.00764 0.01068 0.01852 1.92170 A11 1.84813 0.00253 0.01807 -0.00908 0.00945 1.85758 A12 1.87934 -0.00009 0.00262 0.00494 0.00794 1.88728 A13 1.90646 0.00183 -0.00036 0.00962 0.00926 1.91572 D1 1.06243 -0.00015 -0.00288 -0.01095 -0.01399 1.04843 D2 -3.07729 -0.00014 -0.01083 -0.00566 -0.01647 -3.09376 D3 -1.03642 0.00038 -0.00339 -0.00761 -0.01084 -1.04727 D4 3.13678 -0.00000 -0.00361 -0.00810 -0.01188 3.12490 D5 -1.00294 0.00001 -0.01155 -0.00281 -0.01435 -1.01729 D6 1.03792 0.00052 -0.00411 -0.00476 -0.00872 1.02920 D7 -1.02392 -0.00025 0.00011 -0.01493 -0.01499 -1.03891 D8 1.11955 -0.00024 -0.00783 -0.00964 -0.01746 1.10208 D9 -3.12278 0.00027 -0.00040 -0.01159 -0.01184 -3.13461 D10 0.53911 -0.00025 -0.00294 0.02209 0.01860 0.55771 D11 -1.59205 0.00252 0.00602 0.03158 0.03737 -1.55468 D12 2.67333 -0.00083 -0.01247 0.02541 0.01371 2.68704 Item Value Threshold Converged? Maximum Force 0.008834 0.000450 NO RMS Force 0.002735 0.000300 NO Maximum Displacement 0.052006 0.001800 NO RMS Displacement 0.019882 0.001200 NO Predicted change in Energy=-4.002791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021344 -0.019314 -0.032453 2 6 0 0.046689 0.005860 1.482009 3 8 0 1.360385 0.011608 2.023552 4 1 0 1.955862 0.479996 1.428657 5 1 0 -0.503114 0.897302 1.815022 6 1 0 -0.452153 -0.873450 1.891803 7 17 0 0.778586 -1.485333 -0.744819 8 1 0 -1.056848 -0.039308 -0.366224 9 1 0 0.476096 0.845397 -0.472701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516199 0.000000 3 O 2.477356 1.420950 0.000000 4 H 2.508685 1.967891 0.963265 0.000000 5 H 2.117889 1.099022 2.073781 2.523883 0.000000 6 H 2.148931 1.090852 2.021380 2.800867 1.773149 7 Cl 1.815644 2.778145 3.200500 3.157925 3.724579 8 H 1.088150 2.153091 3.399506 3.545095 2.437559 9 H 1.090408 2.170278 2.776410 2.436881 2.489021 6 7 8 9 6 H 0.000000 7 Cl 2.973364 0.000000 8 H 2.481962 2.367095 0.000000 9 H 3.067077 2.365978 1.773121 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102960 0.868036 0.302199 2 6 0 -1.216970 0.469506 -0.328529 3 8 0 -1.718072 -0.796535 0.077841 4 1 0 -1.456560 -0.973494 0.987884 5 1 0 -1.942212 1.258632 -0.085309 6 1 0 -1.113195 0.426478 -1.413581 7 17 0 1.440131 -0.300899 -0.074797 8 1 0 0.425522 1.837721 -0.071613 9 1 0 0.032861 0.912979 1.389423 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8160660 3.3191262 2.8639797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1299242292 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 1.19D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236686/Gau-2753917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 -0.002631 -0.000632 -0.005047 Ang= -0.66 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.719415413 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533853 0.000042417 0.001521174 2 6 0.002313877 -0.000164460 -0.000479850 3 8 -0.001902425 -0.001150716 -0.001407719 4 1 -0.000071276 0.000769444 0.000316022 5 1 -0.000836877 0.000294938 -0.000300318 6 1 0.000069249 0.000138840 0.000588777 7 17 0.000027486 0.000091824 -0.000150454 8 1 -0.000313290 0.000339439 0.000186498 9 1 0.000179403 -0.000361725 -0.000274130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313877 RMS 0.000807386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002242059 RMS 0.000544320 Search for a local minimum. Step number 3 out of a maximum of 43 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= -4.95D-04 DEPred=-4.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 8.4853D-01 2.4443D-01 Trust test= 1.24D+00 RLast= 8.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00556 0.01249 0.04720 0.05510 0.05849 Eigenvalues --- 0.06075 0.11996 0.13482 0.15758 0.16000 Eigenvalues --- 0.16303 0.22108 0.23861 0.25296 0.31467 Eigenvalues --- 0.34173 0.34242 0.35143 0.35497 0.40225 Eigenvalues --- 0.55072 RFO step: Lambda=-1.03117002D-04 EMin= 5.56176492D-03 Quartic linear search produced a step of 0.14113. Iteration 1 RMS(Cart)= 0.01680643 RMS(Int)= 0.00026599 Iteration 2 RMS(Cart)= 0.00023679 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86520 -0.00130 -0.00320 -0.00260 -0.00580 2.85940 R2 3.43107 -0.00000 0.00029 -0.00016 0.00013 3.43120 R3 2.05631 0.00023 -0.00033 0.00105 0.00072 2.05702 R4 2.06057 -0.00009 0.00022 -0.00042 -0.00020 2.06037 R5 2.68521 -0.00224 -0.00136 -0.00544 -0.00680 2.67840 R6 2.07685 0.00057 0.00037 0.00174 0.00211 2.07896 R7 2.06141 0.00008 0.00016 0.00007 0.00023 2.06164 R8 1.82031 0.00014 0.00046 -0.00004 0.00042 1.82073 A1 1.96658 0.00038 0.00013 0.00232 0.00245 1.96903 A2 1.92771 -0.00050 -0.00344 -0.00085 -0.00429 1.92343 A3 1.94943 0.00042 0.00141 0.00187 0.00328 1.95271 A4 1.85884 0.00015 0.00203 0.00054 0.00257 1.86141 A5 1.85554 -0.00046 -0.00073 -0.00311 -0.00384 1.85170 A6 1.90165 -0.00001 0.00077 -0.00098 -0.00020 1.90145 A7 2.00670 -0.00024 -0.00379 0.00305 -0.00075 2.00595 A8 1.86887 -0.00039 -0.00151 -0.00260 -0.00411 1.86476 A9 1.91913 0.00051 0.00059 0.00297 0.00356 1.92269 A10 1.92170 0.00055 0.00261 0.00316 0.00574 1.92744 A11 1.85758 -0.00023 0.00133 -0.00349 -0.00216 1.85542 A12 1.88728 -0.00019 0.00112 -0.00339 -0.00228 1.88500 A13 1.91572 0.00002 0.00131 -0.00072 0.00059 1.91630 D1 1.04843 -0.00003 -0.00198 0.01989 0.01791 1.06635 D2 -3.09376 0.00022 -0.00232 0.02403 0.02172 -3.07204 D3 -1.04727 0.00005 -0.00153 0.02011 0.01857 -1.02869 D4 3.12490 0.00007 -0.00168 0.02152 0.01984 -3.13844 D5 -1.01729 0.00032 -0.00203 0.02566 0.02365 -0.99364 D6 1.02920 0.00015 -0.00123 0.02173 0.02050 1.04970 D7 -1.03891 -0.00001 -0.00212 0.02096 0.01883 -1.02008 D8 1.10208 0.00025 -0.00246 0.02510 0.02264 1.12473 D9 -3.13461 0.00007 -0.00167 0.02117 0.01949 -3.11512 D10 0.55771 0.00027 0.00263 0.03568 0.03829 0.59600 D11 -1.55468 0.00054 0.00527 0.03452 0.03982 -1.51485 D12 2.68704 0.00060 0.00194 0.03885 0.04077 2.72781 Item Value Threshold Converged? Maximum Force 0.002242 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.055950 0.001800 NO RMS Displacement 0.016791 0.001200 NO Predicted change in Energy=-6.005411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018231 -0.021148 -0.031693 2 6 0 0.050143 0.000715 1.479732 3 8 0 1.361090 0.008854 2.018467 4 1 0 1.947966 0.509603 1.441289 5 1 0 -0.506859 0.889641 1.811199 6 1 0 -0.444737 -0.880147 1.891319 7 17 0 0.758426 -1.496638 -0.750401 8 1 0 -1.055721 -0.022972 -0.361100 9 1 0 0.492084 0.834850 -0.473967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513129 0.000000 3 O 2.471150 1.417351 0.000000 4 H 2.513425 1.965243 0.963487 0.000000 5 H 2.112947 1.100141 2.075566 2.511459 0.000000 6 H 2.148897 1.090976 2.016804 2.803384 1.772689 7 Cl 1.815712 2.777990 3.208791 3.200549 3.722509 8 H 1.088530 2.147594 3.391802 3.543216 2.419296 9 H 1.090302 2.169800 2.765803 2.427671 2.494569 6 7 8 9 6 H 0.000000 7 Cl 2.967549 0.000000 8 H 2.486250 2.369468 0.000000 9 H 3.068130 2.362877 1.773216 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100195 0.861083 0.304613 2 6 0 -1.213639 0.465615 -0.333357 3 8 0 -1.722849 -0.791655 0.077568 4 1 0 -1.499408 -0.947978 1.001660 5 1 0 -1.933245 1.265295 -0.103164 6 1 0 -1.104217 0.412298 -1.417521 7 17 0 1.444328 -0.299387 -0.074103 8 1 0 0.417414 1.835950 -0.061316 9 1 0 0.029334 0.897058 1.392015 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9221423 3.3030295 2.8604388 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1555907796 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 1.22D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236686/Gau-2753917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000743 0.000986 0.000445 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.719512282 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205675 -0.000469837 -0.000035988 2 6 0.000894304 0.000414828 0.000202526 3 8 0.000012218 -0.000995554 -0.000605486 4 1 -0.000206534 0.000741258 0.000520252 5 1 -0.000333309 0.000085376 -0.000037709 6 1 -0.000098105 0.000180395 0.000233931 7 17 -0.000066137 -0.000051781 -0.000086811 8 1 -0.000038185 0.000115691 -0.000233686 9 1 0.000041423 -0.000020375 0.000042972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995554 RMS 0.000375283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611736 RMS 0.000212616 Search for a local minimum. Step number 4 out of a maximum of 43 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= -9.69D-05 DEPred=-6.01D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 8.4853D-01 2.7962D-01 Trust test= 1.61D+00 RLast= 9.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00260 0.00688 0.04711 0.05500 0.05865 Eigenvalues --- 0.06004 0.11993 0.14397 0.15966 0.16246 Eigenvalues --- 0.17767 0.22027 0.23605 0.25281 0.34049 Eigenvalues --- 0.34203 0.35126 0.35184 0.37055 0.49728 Eigenvalues --- 0.55724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.59383244D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.05272738 RMS(Int)= 0.00345782 Iteration 2 RMS(Cart)= 0.00300669 RMS(Int)= 0.00001122 Iteration 3 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85940 0.00033 -0.01160 0.00144 -0.01016 2.84924 R2 3.43120 0.00005 0.00026 0.00101 0.00126 3.43246 R3 2.05702 0.00011 0.00144 -0.00025 0.00118 2.05821 R4 2.06037 -0.00001 -0.00040 0.00052 0.00012 2.06049 R5 2.67840 -0.00021 -0.01360 0.00102 -0.01258 2.66583 R6 2.07896 0.00023 0.00423 0.00090 0.00512 2.08409 R7 2.06164 -0.00001 0.00046 -0.00015 0.00031 2.06196 R8 1.82073 -0.00005 0.00084 0.00025 0.00109 1.82182 A1 1.96903 0.00016 0.00490 0.00135 0.00625 1.97528 A2 1.92343 0.00027 -0.00857 0.00159 -0.00697 1.91646 A3 1.95271 -0.00015 0.00656 -0.00248 0.00408 1.95678 A4 1.86141 -0.00019 0.00514 -0.00033 0.00483 1.86624 A5 1.85170 -0.00002 -0.00768 0.00090 -0.00680 1.84490 A6 1.90145 -0.00010 -0.00040 -0.00104 -0.00143 1.90002 A7 2.00595 0.00027 -0.00150 0.00165 0.00015 2.00610 A8 1.86476 0.00002 -0.00821 0.00158 -0.00665 1.85812 A9 1.92269 -0.00010 0.00712 -0.00420 0.00292 1.92561 A10 1.92744 0.00001 0.01148 0.00348 0.01497 1.94241 A11 1.85542 -0.00010 -0.00432 -0.00022 -0.00454 1.85088 A12 1.88500 -0.00013 -0.00456 -0.00264 -0.00718 1.87782 A13 1.91630 0.00005 0.00117 0.00274 0.00391 1.92021 D1 1.06635 -0.00003 0.03582 0.00678 0.04261 1.10896 D2 -3.07204 0.00017 0.04345 0.01352 0.05698 -3.01506 D3 -1.02869 -0.00002 0.03715 0.00907 0.04623 -0.98247 D4 -3.13844 0.00003 0.03968 0.00833 0.04802 -3.09043 D5 -0.99364 0.00023 0.04730 0.01508 0.06238 -0.93126 D6 1.04970 0.00004 0.04100 0.01063 0.05163 1.10133 D7 -1.02008 -0.00002 0.03766 0.00644 0.04410 -0.97598 D8 1.12473 0.00018 0.04529 0.01319 0.05846 1.18319 D9 -3.11512 -0.00001 0.03899 0.00873 0.04772 -3.06740 D10 0.59600 0.00061 0.07658 0.07446 0.15106 0.74706 D11 -1.51485 0.00039 0.07964 0.06855 0.14816 -1.36669 D12 2.72781 0.00059 0.08154 0.07000 0.15155 2.87936 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.180574 0.001800 NO RMS Displacement 0.052513 0.001200 NO Predicted change in Energy=-1.412565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013326 -0.029191 -0.034363 2 6 0 0.063160 -0.012482 1.471355 3 8 0 1.370823 -0.005380 2.000527 4 1 0 1.925493 0.605159 1.501522 5 1 0 -0.508071 0.870488 1.803527 6 1 0 -0.425056 -0.896039 1.885554 7 17 0 0.694945 -1.531597 -0.769460 8 1 0 -1.054171 0.018715 -0.351551 9 1 0 0.530363 0.803086 -0.482265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507752 0.000000 3 O 2.461141 1.410694 0.000000 4 H 2.553500 1.962314 0.964066 0.000000 5 H 2.105240 1.102851 2.082354 2.466545 0.000000 6 H 2.146399 1.091140 2.007903 2.815343 1.770378 7 Cl 1.816380 2.779948 3.234034 3.352214 3.719882 8 H 1.089156 2.138314 3.378380 3.557555 2.380778 9 H 1.090366 2.167962 2.743036 2.433306 2.511520 6 7 8 9 6 H 0.000000 7 Cl 2.950836 0.000000 8 H 2.497438 2.374346 0.000000 9 H 3.066988 2.358031 1.772871 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096578 0.844976 0.308563 2 6 0 -1.204700 0.456102 -0.346241 3 8 0 -1.737542 -0.779681 0.076815 4 1 0 -1.657123 -0.863487 1.033859 5 1 0 -1.909703 1.282487 -0.155613 6 1 0 -1.076006 0.375047 -1.426729 7 17 0 1.456935 -0.297393 -0.070458 8 1 0 0.404160 1.830552 -0.038273 9 1 0 0.019853 0.862061 1.396093 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1821011 3.2526017 2.8421108 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0282644771 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 1.30D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236686/Gau-2753917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 0.003288 0.003221 0.001959 Ang= 0.57 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.719696162 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894566 -0.000729352 -0.003380333 2 6 -0.002329981 0.001118374 0.001604461 3 8 0.003265782 -0.000604711 0.001048677 4 1 -0.000809336 0.000476997 0.000603286 5 1 0.001142075 -0.000386292 0.000403666 6 1 -0.000090701 0.000221253 -0.000150646 7 17 -0.000382269 0.000018310 0.000296747 8 1 0.000315861 -0.000511453 -0.000949399 9 1 -0.000216865 0.000396873 0.000523542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003380333 RMS 0.001202809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003573883 RMS 0.000981051 Search for a local minimum. Step number 5 out of a maximum of 43 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= -1.84D-04 DEPred=-1.41D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 8.4853D-01 9.1129D-01 Trust test= 1.30D+00 RLast= 3.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00637 0.04694 0.05472 0.05905 Eigenvalues --- 0.06091 0.12094 0.14704 0.16032 0.16325 Eigenvalues --- 0.18637 0.22555 0.24615 0.25348 0.34047 Eigenvalues --- 0.34219 0.35145 0.35304 0.37596 0.54676 Eigenvalues --- 0.67124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.54891236D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.89497 -2.00000 1.10503 Iteration 1 RMS(Cart)= 0.04134919 RMS(Int)= 0.00275872 Iteration 2 RMS(Cart)= 0.00240489 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84924 0.00357 -0.00268 0.00426 0.00157 2.85081 R2 3.43246 -0.00028 0.00099 -0.00163 -0.00064 3.43182 R3 2.05821 -0.00005 0.00027 0.00012 0.00038 2.05859 R4 2.06049 -0.00002 0.00033 -0.00014 0.00019 2.06069 R5 2.66583 0.00290 -0.00374 -0.00006 -0.00381 2.66202 R6 2.08409 -0.00078 0.00225 -0.00118 0.00107 2.08516 R7 2.06196 -0.00020 0.00002 -0.00039 -0.00037 2.06159 R8 1.82182 -0.00048 0.00051 -0.00016 0.00035 1.82217 A1 1.97528 -0.00056 0.00288 -0.00140 0.00148 1.97676 A2 1.91646 0.00156 -0.00150 0.00157 0.00006 1.91652 A3 1.95678 -0.00084 0.00002 0.00102 0.00104 1.95782 A4 1.86624 -0.00070 0.00148 -0.00252 -0.00104 1.86519 A5 1.84490 0.00077 -0.00184 0.00057 -0.00127 1.84363 A6 1.90002 -0.00026 -0.00106 0.00061 -0.00045 1.89957 A7 2.00610 0.00081 0.00096 0.00097 0.00193 2.00803 A8 1.85812 0.00088 -0.00141 0.00239 0.00095 1.85907 A9 1.92561 -0.00069 -0.00132 0.00233 0.00101 1.92662 A10 1.94241 -0.00107 0.00705 -0.00280 0.00424 1.94664 A11 1.85088 -0.00003 -0.00167 -0.00394 -0.00561 1.84528 A12 1.87782 0.00002 -0.00391 0.00112 -0.00281 1.87501 A13 1.92021 -0.00070 0.00285 -0.00544 -0.00259 1.91762 D1 1.10896 0.00005 0.01834 0.00232 0.02066 1.12962 D2 -3.01506 -0.00013 0.02699 0.00117 0.02815 -2.98691 D3 -0.98247 0.00003 0.02085 0.00503 0.02588 -0.95659 D4 -3.09043 -0.00013 0.02105 -0.00070 0.02035 -3.07008 D5 -0.93126 -0.00031 0.02969 -0.00186 0.02783 -0.90343 D6 1.10133 -0.00014 0.02355 0.00200 0.02556 1.12689 D7 -0.97598 0.00006 0.01866 0.00184 0.02050 -0.95547 D8 1.18319 -0.00012 0.02730 0.00069 0.02799 1.21118 D9 -3.06740 0.00005 0.02116 0.00455 0.02572 -3.04168 D10 0.74706 0.00097 0.09288 0.04901 0.14191 0.88896 D11 -1.36669 0.00004 0.08860 0.04731 0.13589 -1.23080 D12 2.87936 0.00059 0.09059 0.04972 0.14031 3.01967 Item Value Threshold Converged? Maximum Force 0.003574 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.133314 0.001800 NO RMS Displacement 0.041300 0.001200 NO Predicted change in Energy=-7.053437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013488 -0.035560 -0.042339 2 6 0 0.074905 -0.020263 1.463576 3 8 0 1.383807 -0.021439 1.984298 4 1 0 1.903156 0.675705 1.567106 5 1 0 -0.494962 0.861799 1.802319 6 1 0 -0.410493 -0.903255 1.881756 7 17 0 0.648055 -1.555447 -0.784166 8 1 0 -1.055262 0.039707 -0.351767 9 1 0 0.548443 0.781511 -0.495936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508584 0.000000 3 O 2.461685 1.408680 0.000000 4 H 2.601872 1.958977 0.964252 0.000000 5 H 2.107092 1.103417 2.083987 2.416801 0.000000 6 H 2.147709 1.090945 2.001907 2.818704 1.768859 7 Cl 1.816041 2.781661 3.249447 3.475889 3.720145 8 H 1.089360 2.139239 3.377869 3.583128 2.372733 9 H 1.090468 2.169509 2.737540 2.470341 2.525296 6 7 8 9 6 H 0.000000 7 Cl 2.941602 0.000000 8 H 2.508691 2.373347 0.000000 9 H 3.067804 2.356772 1.772831 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099297 0.839220 0.307477 2 6 0 -1.198978 0.449843 -0.354862 3 8 0 -1.746719 -0.773237 0.079229 4 1 0 -1.793212 -0.788129 1.042244 5 1 0 -1.898237 1.287567 -0.191200 6 1 0 -1.059936 0.345885 -1.431905 7 17 0 1.464559 -0.298464 -0.066342 8 1 0 0.407317 1.826171 -0.035678 9 1 0 0.018409 0.853910 1.394842 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3198212 3.2192995 2.8258857 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.8302053179 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 1.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236686/Gau-2753917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999985 0.004645 0.002269 0.001938 Ang= 0.63 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.719848028 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680526 -0.000537106 -0.003698270 2 6 -0.003784060 0.000901646 0.002001750 3 8 0.004280123 0.000131736 0.000995016 4 1 -0.000595308 0.000075231 0.000535075 5 1 0.001457161 -0.000526371 0.000340265 6 1 -0.000377206 0.000139942 -0.000540115 7 17 -0.000319005 0.000020377 0.000465176 8 1 0.000304470 -0.000610927 -0.000839410 9 1 -0.000285649 0.000405472 0.000740513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004280123 RMS 0.001475658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003988595 RMS 0.001085462 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.52D-04 DEPred=-7.05D-05 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.4270D+00 7.5883D-01 Trust test= 2.15D+00 RLast= 2.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00578 0.04707 0.05452 0.05894 Eigenvalues --- 0.06101 0.12039 0.14806 0.16009 0.16370 Eigenvalues --- 0.18133 0.22553 0.25310 0.25480 0.34059 Eigenvalues --- 0.34248 0.35007 0.35179 0.35784 0.54346 Eigenvalues --- 0.57331 RFO step: Lambda=-1.06974914D-04 EMin= 1.49713526D-03 Quartic linear search produced a step of 0.60206. Iteration 1 RMS(Cart)= 0.02909888 RMS(Int)= 0.00164724 Iteration 2 RMS(Cart)= 0.00145355 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85081 0.00339 0.00095 0.00530 0.00624 2.85705 R2 3.43182 -0.00032 -0.00039 -0.00110 -0.00149 3.43033 R3 2.05859 -0.00010 0.00023 -0.00014 0.00009 2.05869 R4 2.06069 -0.00015 0.00012 -0.00045 -0.00033 2.06035 R5 2.66202 0.00399 -0.00229 0.00550 0.00321 2.66523 R6 2.08516 -0.00107 0.00064 -0.00210 -0.00146 2.08370 R7 2.06159 -0.00015 -0.00022 -0.00028 -0.00050 2.06109 R8 1.82217 -0.00050 0.00021 -0.00039 -0.00017 1.82200 A1 1.97676 -0.00091 0.00089 -0.00290 -0.00201 1.97475 A2 1.91652 0.00153 0.00004 0.00382 0.00386 1.92038 A3 1.95782 -0.00099 0.00063 -0.00277 -0.00214 1.95568 A4 1.86519 -0.00052 -0.00063 -0.00219 -0.00282 1.86237 A5 1.84363 0.00101 -0.00076 0.00320 0.00244 1.84607 A6 1.89957 -0.00012 -0.00027 0.00089 0.00062 1.90019 A7 2.00803 0.00003 0.00116 -0.00133 -0.00018 2.00785 A8 1.85907 0.00110 0.00057 0.00387 0.00444 1.86351 A9 1.92662 -0.00088 0.00061 -0.00269 -0.00208 1.92454 A10 1.94664 -0.00095 0.00255 -0.00361 -0.00106 1.94558 A11 1.84528 0.00058 -0.00338 0.00241 -0.00096 1.84432 A12 1.87501 0.00006 -0.00169 0.00135 -0.00034 1.87467 A13 1.91762 -0.00036 -0.00156 -0.00088 -0.00244 1.91519 D1 1.12962 0.00008 0.01244 -0.00761 0.00483 1.13445 D2 -2.98691 -0.00027 0.01695 -0.01021 0.00674 -2.98018 D3 -0.95659 -0.00003 0.01558 -0.00783 0.00775 -0.94884 D4 -3.07008 -0.00011 0.01225 -0.00964 0.00260 -3.06748 D5 -0.90343 -0.00047 0.01676 -0.01224 0.00451 -0.89892 D6 1.12689 -0.00023 0.01539 -0.00986 0.00553 1.13242 D7 -0.95547 0.00013 0.01234 -0.00771 0.00464 -0.95084 D8 1.21118 -0.00023 0.01685 -0.01031 0.00655 1.21772 D9 -3.04168 0.00001 0.01548 -0.00792 0.00756 -3.03413 D10 0.88896 0.00082 0.08544 0.02763 0.11307 1.00203 D11 -1.23080 0.00007 0.08182 0.02631 0.10812 -1.12268 D12 3.01967 0.00014 0.08448 0.02515 0.10962 3.12929 Item Value Threshold Converged? Maximum Force 0.003989 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.105334 0.001800 NO RMS Displacement 0.029104 0.001200 NO Predicted change in Energy=-9.551012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016767 -0.039937 -0.050858 2 6 0 0.083063 -0.023840 1.457645 3 8 0 1.397393 -0.034857 1.969099 4 1 0 1.887769 0.719626 1.622847 5 1 0 -0.477525 0.860169 1.804191 6 1 0 -0.404023 -0.904563 1.877952 7 17 0 0.620503 -1.569654 -0.791804 8 1 0 -1.058826 0.045744 -0.356775 9 1 0 0.552572 0.770072 -0.507450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511888 0.000000 3 O 2.465786 1.410379 0.000000 4 H 2.646787 1.958825 0.964160 0.000000 5 H 2.112746 1.102645 2.084127 2.376396 0.000000 6 H 2.148919 1.090681 2.002448 2.820528 1.767802 7 Cl 1.815255 2.781799 3.252960 3.560521 3.721411 8 H 1.089410 2.144964 3.383666 3.613231 2.381380 9 H 1.090292 2.170791 2.737687 2.514649 2.532371 6 7 8 9 6 H 0.000000 7 Cl 2.935916 0.000000 8 H 2.515125 2.370423 0.000000 9 H 3.067511 2.357921 1.773121 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103941 0.840004 0.305550 2 6 0 -1.195747 0.447758 -0.359854 3 8 0 -1.748296 -0.772270 0.082178 4 1 0 -1.891458 -0.738506 1.035052 5 1 0 -1.895985 1.286093 -0.209229 6 1 0 -1.050358 0.333065 -1.434698 7 17 0 1.467011 -0.300682 -0.063268 8 1 0 0.417490 1.824606 -0.039498 9 1 0 0.018324 0.857912 1.392328 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3405327 3.2068558 2.8177917 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.6651796812 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 1.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236686/Gau-2753917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 0.003430 0.001407 0.001343 Ang= 0.45 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.719967093 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165171 -0.000203666 -0.002468121 2 6 -0.003380291 0.000523113 0.001476773 3 8 0.003181900 0.000399822 0.000520156 4 1 -0.000371718 -0.000178980 0.000230358 5 1 0.001196042 -0.000420878 0.000142789 6 1 -0.000313433 0.000014320 -0.000525076 7 17 -0.000155802 0.000030718 0.000442681 8 1 0.000214048 -0.000449274 -0.000381200 9 1 -0.000205576 0.000284825 0.000561640 ------------------------------------------------------------------- Cartesian Forces: Max 0.003380291 RMS 0.001120096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002888880 RMS 0.000746833 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.19D-04 DEPred=-9.55D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.4270D+00 5.7646D-01 Trust test= 1.25D+00 RLast= 1.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00541 0.04721 0.05456 0.05871 Eigenvalues --- 0.06084 0.11985 0.14663 0.15907 0.16380 Eigenvalues --- 0.16994 0.22251 0.25256 0.26398 0.32428 Eigenvalues --- 0.34219 0.34437 0.35193 0.35444 0.45169 Eigenvalues --- 0.55060 RFO step: Lambda=-4.74067237D-05 EMin= 2.16201505D-03 Quartic linear search produced a step of 0.64085. Iteration 1 RMS(Cart)= 0.01309692 RMS(Int)= 0.00037366 Iteration 2 RMS(Cart)= 0.00034666 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85705 0.00187 0.00400 0.00237 0.00638 2.86343 R2 3.43033 -0.00026 -0.00095 -0.00076 -0.00171 3.42862 R3 2.05869 -0.00013 0.00006 -0.00037 -0.00031 2.05838 R4 2.06035 -0.00013 -0.00021 -0.00020 -0.00041 2.05994 R5 2.66523 0.00289 0.00206 0.00388 0.00594 2.67117 R6 2.08370 -0.00090 -0.00094 -0.00195 -0.00288 2.08081 R7 2.06109 -0.00007 -0.00032 -0.00011 -0.00043 2.06065 R8 1.82200 -0.00041 -0.00011 -0.00058 -0.00069 1.82130 A1 1.97475 -0.00086 -0.00129 -0.00296 -0.00425 1.97050 A2 1.92038 0.00086 0.00247 0.00169 0.00416 1.92454 A3 1.95568 -0.00065 -0.00137 -0.00161 -0.00298 1.95270 A4 1.86237 -0.00014 -0.00181 -0.00075 -0.00255 1.85982 A5 1.84607 0.00080 0.00156 0.00269 0.00425 1.85032 A6 1.90019 0.00003 0.00040 0.00110 0.00150 1.90168 A7 2.00785 -0.00066 -0.00011 -0.00310 -0.00321 2.00464 A8 1.86351 0.00088 0.00284 0.00287 0.00572 1.86922 A9 1.92454 -0.00055 -0.00133 -0.00118 -0.00252 1.92203 A10 1.94558 -0.00047 -0.00068 -0.00357 -0.00425 1.94133 A11 1.84432 0.00072 -0.00062 0.00240 0.00177 1.84609 A12 1.87467 0.00008 -0.00022 0.00289 0.00267 1.87735 A13 1.91519 -0.00024 -0.00156 -0.00163 -0.00319 1.91200 D1 1.13445 0.00007 0.00309 -0.01114 -0.00804 1.12641 D2 -2.98018 -0.00030 0.00432 -0.01568 -0.01136 -2.99153 D3 -0.94884 0.00000 0.00497 -0.01125 -0.00628 -0.95512 D4 -3.06748 -0.00008 0.00167 -0.01287 -0.01120 -3.07868 D5 -0.89892 -0.00046 0.00289 -0.01740 -0.01451 -0.91343 D6 1.13242 -0.00015 0.00354 -0.01298 -0.00944 1.12298 D7 -0.95084 0.00012 0.00297 -0.01138 -0.00841 -0.95925 D8 1.21772 -0.00026 0.00419 -0.01592 -0.01173 1.20600 D9 -3.03413 0.00005 0.00484 -0.01149 -0.00665 -3.04078 D10 1.00203 0.00041 0.07246 -0.01619 0.05627 1.05831 D11 -1.12268 0.00010 0.06929 -0.01487 0.05441 -1.06827 D12 3.12929 -0.00018 0.07025 -0.01787 0.05238 -3.10151 Item Value Threshold Converged? Maximum Force 0.002889 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.047951 0.001800 NO RMS Displacement 0.013136 0.001200 NO Predicted change in Energy=-4.676721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020307 -0.041155 -0.056106 2 6 0 0.084916 -0.024020 1.455401 3 8 0 1.405379 -0.044638 1.959379 4 1 0 1.881519 0.733416 1.648222 5 1 0 -0.462627 0.863860 1.808005 6 1 0 -0.406500 -0.902069 1.875669 7 17 0 0.616395 -1.573019 -0.790860 8 1 0 -1.062297 0.040541 -0.362761 9 1 0 0.547682 0.769844 -0.512102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515262 0.000000 3 O 2.468759 1.413521 0.000000 4 H 2.668639 1.959253 0.963793 0.000000 5 H 2.118869 1.101119 2.082721 2.353203 0.000000 6 H 2.149900 1.090451 2.006266 2.821627 1.768115 7 Cl 1.814348 2.779849 3.243804 3.587382 3.722468 8 H 1.089246 2.150810 3.389545 3.631829 2.397850 9 H 1.090075 2.171507 2.739935 2.539183 2.532283 6 7 8 9 6 H 0.000000 7 Cl 2.933747 0.000000 8 H 2.515781 2.367457 0.000000 9 H 3.067117 2.360389 1.773758 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107473 0.844920 0.304132 2 6 0 -1.195197 0.449436 -0.361196 3 8 0 -1.741584 -0.775938 0.083731 4 1 0 -1.927765 -0.722144 1.027839 5 1 0 -1.901895 1.279936 -0.208517 6 1 0 -1.048272 0.335702 -1.435702 7 17 0 1.464199 -0.302702 -0.062094 8 1 0 0.427370 1.825577 -0.045772 9 1 0 0.018200 0.868233 1.390295 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2653060 3.2175481 2.8221399 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.6381714647 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 1.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236686/Gau-2753917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001365 0.000320 0.000309 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.720025484 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176186 -0.000067975 -0.000758937 2 6 -0.001716320 0.000132144 0.000546281 3 8 0.001272197 0.000145159 0.000066948 4 1 -0.000048334 -0.000075980 0.000008258 5 1 0.000466028 -0.000127326 -0.000027303 6 1 -0.000108791 -0.000018515 -0.000276207 7 17 -0.000009453 0.000051311 0.000233286 8 1 0.000060445 -0.000146891 -0.000010718 9 1 -0.000091959 0.000108073 0.000218391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716320 RMS 0.000471343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168747 RMS 0.000298830 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.84D-05 DEPred=-4.68D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.4270D+00 3.0044D-01 Trust test= 1.25D+00 RLast= 1.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00252 0.00485 0.04738 0.05467 0.05808 Eigenvalues --- 0.05933 0.12008 0.13827 0.15517 0.16390 Eigenvalues --- 0.16467 0.21729 0.24655 0.25452 0.32890 Eigenvalues --- 0.34211 0.34639 0.35191 0.35619 0.40706 Eigenvalues --- 0.55064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-2.00719500D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19223 -0.19223 Iteration 1 RMS(Cart)= 0.00626141 RMS(Int)= 0.00002145 Iteration 2 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86343 0.00031 0.00123 0.00086 0.00208 2.86551 R2 3.42862 -0.00014 -0.00033 -0.00063 -0.00096 3.42766 R3 2.05838 -0.00007 -0.00006 -0.00015 -0.00021 2.05817 R4 2.05994 -0.00006 -0.00008 -0.00013 -0.00021 2.05974 R5 2.67117 0.00117 0.00114 0.00248 0.00362 2.67478 R6 2.08081 -0.00034 -0.00055 -0.00095 -0.00150 2.07931 R7 2.06065 -0.00004 -0.00008 -0.00020 -0.00028 2.06037 R8 1.82130 -0.00009 -0.00013 -0.00014 -0.00028 1.82103 A1 1.97050 -0.00043 -0.00082 -0.00175 -0.00256 1.96793 A2 1.92454 0.00016 0.00080 0.00064 0.00144 1.92598 A3 1.95270 -0.00020 -0.00057 -0.00093 -0.00151 1.95119 A4 1.85982 0.00010 -0.00049 0.00010 -0.00039 1.85943 A5 1.85032 0.00033 0.00082 0.00147 0.00229 1.85260 A6 1.90168 0.00007 0.00029 0.00059 0.00088 1.90256 A7 2.00464 -0.00068 -0.00062 -0.00249 -0.00310 2.00154 A8 1.86922 0.00035 0.00110 0.00151 0.00261 1.87183 A9 1.92203 -0.00014 -0.00048 -0.00078 -0.00127 1.92076 A10 1.94133 0.00002 -0.00082 -0.00119 -0.00201 1.93932 A11 1.84609 0.00042 0.00034 0.00112 0.00146 1.84755 A12 1.87735 0.00006 0.00051 0.00207 0.00259 1.87993 A13 1.91200 -0.00002 -0.00061 -0.00056 -0.00117 1.91083 D1 1.12641 -0.00000 -0.00155 -0.00908 -0.01063 1.11578 D2 -2.99153 -0.00018 -0.00218 -0.01117 -0.01336 -3.00489 D3 -0.95512 0.00001 -0.00121 -0.00827 -0.00948 -0.96460 D4 -3.07868 -0.00005 -0.00215 -0.00967 -0.01182 -3.09049 D5 -0.91343 -0.00022 -0.00279 -0.01176 -0.01455 -0.92798 D6 1.12298 -0.00003 -0.00181 -0.00885 -0.01067 1.11231 D7 -0.95925 0.00002 -0.00162 -0.00910 -0.01072 -0.96997 D8 1.20600 -0.00015 -0.00225 -0.01119 -0.01345 1.19255 D9 -3.04078 0.00004 -0.00128 -0.00829 -0.00957 -3.05035 D10 1.05831 0.00008 0.01082 -0.00559 0.00523 1.06354 D11 -1.06827 0.00010 0.01046 -0.00481 0.00565 -1.06262 D12 -3.10151 -0.00021 0.01007 -0.00731 0.00276 -3.09875 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.015789 0.001800 NO RMS Displacement 0.006262 0.001200 NO Predicted change in Energy=-1.004932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021953 -0.040641 -0.056792 2 6 0 0.082976 -0.022828 1.455834 3 8 0 1.406525 -0.049414 1.956800 4 1 0 1.883083 0.728787 1.647104 5 1 0 -0.457029 0.868110 1.809860 6 1 0 -0.411954 -0.899131 1.875235 7 17 0 0.624750 -1.569915 -0.786936 8 1 0 -1.063901 0.033631 -0.365086 9 1 0 0.541663 0.774159 -0.511174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516365 0.000000 3 O 2.468842 1.415435 0.000000 4 H 2.669166 1.960075 0.963646 0.000000 5 H 2.121205 1.100323 2.082372 2.349899 0.000000 6 H 2.149845 1.090302 2.008865 2.823005 1.769023 7 Cl 1.813840 2.777951 3.232829 3.576589 3.722575 8 H 1.089136 2.152734 3.391321 3.635501 2.407289 9 H 1.089965 2.171336 2.741742 2.541580 2.528520 6 7 8 9 6 H 0.000000 7 Cl 2.934598 0.000000 8 H 2.512791 2.366614 0.000000 9 H 3.066632 2.361700 1.774136 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108261 0.848893 0.303471 2 6 0 -1.196211 0.451984 -0.359989 3 8 0 -1.733753 -0.780112 0.083231 4 1 0 -1.919470 -0.728657 1.027411 5 1 0 -1.907846 1.275658 -0.199216 6 1 0 -1.051085 0.344118 -1.435193 7 17 0 1.460427 -0.303441 -0.062300 8 1 0 0.430622 1.827336 -0.050012 9 1 0 0.018236 0.875682 1.389381 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1867768 3.2343026 2.8306510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.7024767671 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 1.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236686/Gau-2753917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000318 -0.000314 -0.000382 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.720037191 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183746 -0.000046975 -0.000026709 2 6 -0.000395165 -0.000017816 0.000034730 3 8 0.000129150 -0.000055607 -0.000029342 4 1 0.000030405 0.000031313 -0.000042379 5 1 0.000064647 0.000016056 -0.000029679 6 1 0.000027642 -0.000003345 -0.000034057 7 17 0.000000182 0.000052364 0.000062931 8 1 -0.000009742 -0.000001168 0.000052982 9 1 -0.000030865 0.000025177 0.000011524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395165 RMS 0.000093744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243670 RMS 0.000066014 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.17D-05 DEPred=-1.00D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 1.4270D+00 1.1107D-01 Trust test= 1.16D+00 RLast= 3.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00435 0.04766 0.05436 0.05693 Eigenvalues --- 0.05884 0.11983 0.13993 0.15452 0.16387 Eigenvalues --- 0.16669 0.21361 0.23633 0.25374 0.33518 Eigenvalues --- 0.34170 0.34367 0.35162 0.35550 0.40575 Eigenvalues --- 0.55153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.51007517D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50952 -0.66155 0.15203 Iteration 1 RMS(Cart)= 0.00344105 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86551 -0.00011 0.00009 -0.00026 -0.00017 2.86535 R2 3.42766 -0.00007 -0.00023 -0.00015 -0.00038 3.42728 R3 2.05817 -0.00001 -0.00006 0.00004 -0.00002 2.05815 R4 2.05974 -0.00000 -0.00004 0.00005 0.00001 2.05974 R5 2.67478 0.00012 0.00094 -0.00038 0.00056 2.67534 R6 2.07931 -0.00003 -0.00033 0.00017 -0.00016 2.07915 R7 2.06037 -0.00002 -0.00008 -0.00004 -0.00012 2.06025 R8 1.82103 0.00005 -0.00004 0.00014 0.00010 1.82113 A1 1.96793 -0.00008 -0.00066 0.00029 -0.00037 1.96756 A2 1.92598 -0.00006 0.00010 -0.00044 -0.00034 1.92564 A3 1.95119 0.00001 -0.00031 0.00034 0.00003 1.95122 A4 1.85943 0.00007 0.00019 0.00011 0.00030 1.85973 A5 1.85260 0.00004 0.00052 -0.00006 0.00046 1.85306 A6 1.90256 0.00002 0.00022 -0.00024 -0.00002 1.90254 A7 2.00154 -0.00024 -0.00109 0.00001 -0.00109 2.00045 A8 1.87183 0.00005 0.00046 -0.00017 0.00029 1.87211 A9 1.92076 0.00005 -0.00026 0.00050 0.00023 1.92099 A10 1.93932 0.00008 -0.00038 0.00019 -0.00019 1.93913 A11 1.84755 0.00007 0.00047 -0.00056 -0.00009 1.84746 A12 1.87993 0.00002 0.00091 0.00006 0.00097 1.88090 A13 1.91083 -0.00001 -0.00011 -0.00015 -0.00026 1.91057 D1 1.11578 -0.00001 -0.00419 -0.00010 -0.00429 1.11149 D2 -3.00489 -0.00005 -0.00508 0.00002 -0.00506 -3.00995 D3 -0.96460 0.00002 -0.00387 0.00026 -0.00362 -0.96822 D4 -3.09049 -0.00002 -0.00432 -0.00008 -0.00440 -3.09489 D5 -0.92798 -0.00005 -0.00521 0.00004 -0.00517 -0.93314 D6 1.11231 0.00002 -0.00400 0.00028 -0.00372 1.10859 D7 -0.96997 -0.00002 -0.00418 -0.00046 -0.00464 -0.97461 D8 1.19255 -0.00005 -0.00507 -0.00035 -0.00541 1.18713 D9 -3.05035 0.00002 -0.00386 -0.00011 -0.00397 -3.05432 D10 1.06354 -0.00002 -0.00589 -0.00008 -0.00597 1.05757 D11 -1.06262 0.00004 -0.00540 0.00000 -0.00539 -1.06801 D12 -3.09875 -0.00006 -0.00656 0.00015 -0.00640 -3.10515 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.009355 0.001800 NO RMS Displacement 0.003442 0.001200 NO Predicted change in Energy=-7.454304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022026 -0.040243 -0.056272 2 6 0 0.081691 -0.022221 1.456345 3 8 0 1.405614 -0.050595 1.957059 4 1 0 1.884619 0.724228 1.642544 5 1 0 -0.456551 0.869851 1.809940 6 1 0 -0.414135 -0.897949 1.875724 7 17 0 0.629700 -1.567674 -0.785309 8 1 0 -1.064053 0.030963 -0.364994 9 1 0 0.539301 0.776399 -0.510190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516275 0.000000 3 O 2.468150 1.415730 0.000000 4 H 2.665650 1.960206 0.963699 0.000000 5 H 2.121281 1.100239 2.082432 2.351660 0.000000 6 H 2.149887 1.090239 2.009007 2.823136 1.769532 7 Cl 1.813639 2.777364 3.228645 3.566806 3.722471 8 H 1.089128 2.152401 3.390846 3.633936 2.408968 9 H 1.089970 2.171280 2.742578 2.539068 2.526551 6 7 8 9 6 H 0.000000 7 Cl 2.935851 0.000000 8 H 2.511193 2.366665 0.000000 9 H 3.066768 2.361893 1.774119 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108011 0.849982 0.303212 2 6 0 -1.196900 0.452902 -0.359077 3 8 0 -1.730715 -0.781655 0.082738 4 1 0 -1.909372 -0.734236 1.028544 5 1 0 -1.909933 1.274467 -0.194329 6 1 0 -1.053533 0.347474 -1.434694 7 17 0 1.459005 -0.303407 -0.062570 8 1 0 0.430249 1.827942 -0.051692 9 1 0 0.018555 0.878198 1.389138 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1618214 3.2411707 2.8343841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.7453259047 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 1.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236686/Gau-2753917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000317 -0.000230 -0.000272 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.720038054 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033895 -0.000041721 0.000013865 2 6 -0.000013843 -0.000016596 -0.000021137 3 8 0.000005506 0.000001798 0.000004288 4 1 0.000016253 0.000006043 -0.000002777 5 1 -0.000005519 0.000004020 -0.000007405 6 1 -0.000005039 0.000002069 -0.000000056 7 17 -0.000010276 0.000028074 0.000011424 8 1 -0.000012860 0.000012416 0.000002376 9 1 -0.000008117 0.000003897 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041721 RMS 0.000014805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031801 RMS 0.000010297 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -8.63D-07 DEPred=-7.45D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.71D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00418 0.04781 0.05431 0.05703 Eigenvalues --- 0.05888 0.11973 0.14149 0.15528 0.16404 Eigenvalues --- 0.16604 0.21237 0.23060 0.25718 0.32295 Eigenvalues --- 0.33977 0.34288 0.35172 0.35517 0.40255 Eigenvalues --- 0.54988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-2.61665750D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97891 0.06450 -0.06737 0.02396 Iteration 1 RMS(Cart)= 0.00030048 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86535 -0.00003 -0.00006 -0.00004 -0.00010 2.86525 R2 3.42728 -0.00003 0.00001 -0.00013 -0.00012 3.42716 R3 2.05815 0.00001 -0.00000 0.00004 0.00004 2.05819 R4 2.05974 -0.00000 0.00000 -0.00000 0.00000 2.05974 R5 2.67534 0.00002 0.00000 0.00004 0.00004 2.67538 R6 2.07915 0.00000 0.00001 0.00001 0.00002 2.07917 R7 2.06025 0.00000 0.00000 0.00000 0.00000 2.06026 R8 1.82113 0.00001 0.00000 0.00002 0.00003 1.82115 A1 1.96756 0.00001 -0.00000 0.00007 0.00007 1.96763 A2 1.92564 -0.00001 -0.00003 -0.00004 -0.00007 1.92556 A3 1.95122 0.00000 0.00001 -0.00001 -0.00000 1.95121 A4 1.85973 0.00001 0.00004 0.00005 0.00008 1.85981 A5 1.85306 -0.00000 -0.00001 0.00003 0.00002 1.85309 A6 1.90254 -0.00000 0.00000 -0.00010 -0.00009 1.90244 A7 2.00045 0.00000 -0.00003 0.00007 0.00003 2.00048 A8 1.87211 -0.00001 -0.00003 -0.00010 -0.00013 1.87199 A9 1.92099 0.00000 0.00000 0.00004 0.00004 1.92103 A10 1.93913 0.00001 0.00002 -0.00001 0.00001 1.93914 A11 1.84746 0.00000 0.00002 0.00003 0.00005 1.84751 A12 1.88090 0.00000 0.00003 -0.00003 -0.00000 1.88090 A13 1.91057 0.00002 0.00003 0.00008 0.00011 1.91069 D1 1.11149 0.00000 -0.00018 0.00005 -0.00013 1.11136 D2 -3.00995 0.00000 -0.00020 0.00001 -0.00019 -3.01015 D3 -0.96822 -0.00000 -0.00018 -0.00007 -0.00025 -0.96847 D4 -3.09489 0.00001 -0.00015 0.00012 -0.00003 -3.09492 D5 -0.93314 0.00001 -0.00018 0.00008 -0.00009 -0.93324 D6 1.10859 0.00000 -0.00016 0.00001 -0.00015 1.10844 D7 -0.97461 -0.00000 -0.00017 -0.00004 -0.00021 -0.97482 D8 1.18713 -0.00000 -0.00019 -0.00008 -0.00027 1.18686 D9 -3.05432 -0.00001 -0.00017 -0.00015 -0.00033 -3.05465 D10 1.05757 -0.00001 -0.00100 -0.00006 -0.00105 1.05652 D11 -1.06801 0.00000 -0.00094 0.00003 -0.00091 -1.06893 D12 -3.10515 -0.00000 -0.00100 0.00006 -0.00094 -3.10609 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-1.295867D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5163 -DE/DX = 0.0 ! ! R2 R(1,7) 1.8136 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,9) 1.09 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4157 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0902 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.7328 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.3309 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.7966 -DE/DX = 0.0 ! ! A4 A(7,1,8) 106.5544 -DE/DX = 0.0 ! ! A5 A(7,1,9) 106.1727 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.0074 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6172 -DE/DX = 0.0 ! ! A8 A(1,2,5) 107.2643 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.0648 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.1042 -DE/DX = 0.0 ! ! A11 A(3,2,6) 105.8516 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.7678 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.4676 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 63.6836 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -172.4575 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -55.4749 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -177.3241 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -53.4652 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 63.5174 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -55.8411 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) 68.0178 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -174.9996 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 60.5944 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) -61.1927 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -177.9119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022026 -0.040243 -0.056272 2 6 0 0.081691 -0.022221 1.456345 3 8 0 1.405614 -0.050595 1.957059 4 1 0 1.884619 0.724228 1.642544 5 1 0 -0.456551 0.869851 1.809940 6 1 0 -0.414135 -0.897949 1.875724 7 17 0 0.629700 -1.567674 -0.785309 8 1 0 -1.064053 0.030963 -0.364994 9 1 0 0.539301 0.776399 -0.510190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516275 0.000000 3 O 2.468150 1.415730 0.000000 4 H 2.665650 1.960206 0.963699 0.000000 5 H 2.121281 1.100239 2.082432 2.351660 0.000000 6 H 2.149887 1.090239 2.009007 2.823136 1.769532 7 Cl 1.813639 2.777364 3.228645 3.566806 3.722471 8 H 1.089128 2.152401 3.390846 3.633936 2.408968 9 H 1.089970 2.171280 2.742578 2.539068 2.526551 6 7 8 9 6 H 0.000000 7 Cl 2.935851 0.000000 8 H 2.511193 2.366665 0.000000 9 H 3.066768 2.361893 1.774119 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108011 0.849982 0.303212 2 6 0 -1.196900 0.452902 -0.359077 3 8 0 -1.730715 -0.781655 0.082738 4 1 0 -1.909372 -0.734236 1.028544 5 1 0 -1.909933 1.274467 -0.194329 6 1 0 -1.053533 0.347474 -1.434694 7 17 0 1.459005 -0.303407 -0.062570 8 1 0 0.430249 1.827942 -0.051692 9 1 0 0.018555 0.878198 1.389138 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1618214 3.2411707 2.8343841 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.54085 -19.13961 -10.24041 -10.23961 -9.45489 Alpha occ. eigenvalues -- -7.21949 -7.20975 -7.20957 -1.04265 -0.85812 Alpha occ. eigenvalues -- -0.74486 -0.63954 -0.52403 -0.49306 -0.47478 Alpha occ. eigenvalues -- -0.42018 -0.40694 -0.35650 -0.31225 -0.30148 Alpha occ. eigenvalues -- -0.29262 Alpha virt. eigenvalues -- -0.01215 0.00182 0.01685 0.02784 0.03994 Alpha virt. eigenvalues -- 0.05835 0.07169 0.08019 0.09055 0.09609 Alpha virt. eigenvalues -- 0.11336 0.11746 0.14313 0.15627 0.16774 Alpha virt. eigenvalues -- 0.18421 0.19780 0.20345 0.21840 0.22478 Alpha virt. eigenvalues -- 0.24051 0.25357 0.27163 0.29634 0.36982 Alpha virt. eigenvalues -- 0.38839 0.39731 0.42411 0.44946 0.46153 Alpha virt. eigenvalues -- 0.46669 0.48882 0.49316 0.49676 0.53071 Alpha virt. eigenvalues -- 0.54980 0.56224 0.59219 0.63114 0.64039 Alpha virt. eigenvalues -- 0.65559 0.67517 0.72787 0.78227 0.79317 Alpha virt. eigenvalues -- 0.84388 0.87046 0.92251 0.95954 0.98428 Alpha virt. eigenvalues -- 1.06396 1.06859 1.13040 1.15282 1.17356 Alpha virt. eigenvalues -- 1.19071 1.23442 1.28703 1.31266 1.37943 Alpha virt. eigenvalues -- 1.43813 1.51531 1.62439 1.69109 1.70378 Alpha virt. eigenvalues -- 1.77600 1.79112 1.88614 1.98817 2.00533 Alpha virt. eigenvalues -- 2.08600 2.11357 2.17015 2.17782 2.25472 Alpha virt. eigenvalues -- 2.26309 2.30235 2.36274 2.36832 2.38486 Alpha virt. eigenvalues -- 2.39198 2.42827 2.44761 2.48870 2.51342 Alpha virt. eigenvalues -- 2.55871 2.61321 2.63016 2.71639 2.72877 Alpha virt. eigenvalues -- 2.76975 2.80603 2.95295 3.12884 3.20074 Alpha virt. eigenvalues -- 3.25290 3.32439 3.32954 3.38043 3.42824 Alpha virt. eigenvalues -- 3.43781 3.50380 3.54036 3.54552 3.72287 Alpha virt. eigenvalues -- 3.89438 4.17565 4.19726 4.39741 5.03203 Alpha virt. eigenvalues -- 5.38029 5.75869 6.86691 6.96473 7.01245 Alpha virt. eigenvalues -- 7.15487 7.30089 9.76349 23.81359 23.91668 Alpha virt. eigenvalues -- 25.90999 25.96867 26.92697 49.92705 215.75571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064941 0.239164 -0.011985 -0.002100 -0.005293 -0.050677 2 C 0.239164 4.943686 0.162833 0.012934 0.356270 0.452839 3 O -0.011985 0.162833 8.096376 0.249198 -0.042676 -0.056432 4 H -0.002100 0.012934 0.249198 0.496724 -0.008928 0.009463 5 H -0.005293 0.356270 -0.042676 -0.008928 0.630237 -0.040677 6 H -0.050677 0.452839 -0.056432 0.009463 -0.040677 0.566946 7 Cl 0.236890 -0.017708 -0.005679 -0.009044 0.010407 -0.009977 8 H 0.418256 -0.052412 0.005752 0.000109 -0.001045 -0.003267 9 H 0.407387 -0.038093 -0.007961 0.002950 -0.005966 0.007286 7 8 9 1 C 0.236890 0.418256 0.407387 2 C -0.017708 -0.052412 -0.038093 3 O -0.005679 0.005752 -0.007961 4 H -0.009044 0.000109 0.002950 5 H 0.010407 -0.001045 -0.005966 6 H -0.009977 -0.003267 0.007286 7 Cl 16.922069 -0.050744 -0.053732 8 H -0.050744 0.576750 -0.040831 9 H -0.053732 -0.040831 0.589249 Mulliken charges: 1 1 C -0.296583 2 C -0.059513 3 O -0.389426 4 H 0.248693 5 H 0.107672 6 H 0.124495 7 Cl -0.022482 8 H 0.147434 9 H 0.139710 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009439 2 C 0.172654 3 O -0.140732 7 Cl -0.022482 Electronic spatial extent (au): = 436.8895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3416 Y= 2.4904 Z= 1.3119 Tot= 3.1182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7031 YY= -32.0371 ZZ= -29.2678 XY= -1.9878 XZ= -2.5723 YZ= -0.9290 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7004 YY= -0.0344 ZZ= 2.7348 XY= -1.9878 XZ= -2.5723 YZ= -0.9290 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9307 YYY= 0.6598 ZZZ= 3.1470 XYY= 1.9668 XXY= 0.9271 XXZ= 5.3161 XZZ= -6.0598 YZZ= -1.9747 YYZ= 0.9552 XYZ= 2.9565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.3930 YYYY= -116.6969 ZZZZ= -56.3333 XXXY= -9.8285 XXXZ= -16.7432 YYYX= 1.4139 YYYZ= -2.5503 ZZZX= -5.2705 ZZZY= -1.5750 XXYY= -82.5289 XXZZ= -67.3677 YYZZ= -29.5186 XXYZ= -4.5418 YYXZ= -3.9352 ZZXY= 4.3653 N-N= 1.617453259047D+02 E-N=-1.779135726276D+03 KE= 6.130100669622D+02 B after Tr= 0.087140 0.022187 0.076132 Rot= 0.999258 0.004807 0.019241 -0.033007 Ang= 4.41 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 Cl,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.51627543 B2=1.41573009 B3=0.96369908 B4=1.10023948 B5=1.09023902 B6=1.81363877 B7=1.08912754 B8=1.08996986 A1=114.61723386 A2=109.46764875 A3=107.26426565 A4=110.06483545 A5=112.73284624 A6=110.33090083 A7=111.79660864 D1=60.59435492 D2=123.85886357 D3=-119.15853588 D4=63.68362153 D5=-177.32409398 D6=-55.84111157 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H5Cl1O1\ESSELMAN\09-M ar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H5OCl 2-chloroethanol is omer A\\0,1\C,-0.0220261662,-0.0402434368,-0.0562721013\C,0.0816909514 ,-0.0222211579,1.4563445509\O,1.4056138844,-0.0505953326,1.9570587158\ H,1.8846189771,0.7242277163,1.6425443639\H,-0.4565514058,0.8698506885, 1.8099402237\H,-0.4141347064,-0.8979488852,1.875723829\Cl,0.629700453, -1.5676735066,-0.7853093967\H,-1.0640525905,0.0309634206,-0.3649941558 \H,0.5393005797,0.7763991721,-0.5101899573\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-614.7200381\RMSD=4.653e-09\RMSF=1.480e-05\Dipole=-0.50205 7,1.1193349,-0.0067624\Quadrupole=1.1136454,2.1040421,-3.2176875,0.962 3003,-1.1965795,-0.182377\PG=C01 [X(C2H5Cl1O1)]\\@ The archive entry for this job was punched. THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 5 minutes 15.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 16.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 9 20:33:08 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/236686/Gau-2753917.chk" -------------------------------- C2H5OCl 2-chloroethanol isomer A -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0220261662,-0.0402434368,-0.0562721013 C,0,0.0816909514,-0.0222211579,1.4563445509 O,0,1.4056138844,-0.0505953326,1.9570587158 H,0,1.8846189771,0.7242277163,1.6425443639 H,0,-0.4565514058,0.8698506885,1.8099402237 H,0,-0.4141347064,-0.8979488852,1.875723829 Cl,0,0.629700453,-1.5676735066,-0.7853093967 H,0,-1.0640525905,0.0309634206,-0.3649941558 H,0,0.5393005797,0.7763991721,-0.5101899573 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5163 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.8136 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4157 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9637 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 112.7328 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.3309 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.7966 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 106.5544 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 106.1727 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 109.0074 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.6172 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 107.2643 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 110.0648 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 111.1042 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 105.8516 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.7678 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.4676 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 63.6836 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -172.4575 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -55.4749 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -177.3241 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) -53.4652 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) 63.5174 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) -55.8411 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) 68.0178 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) -174.9996 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 60.5944 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) -61.1927 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -177.9119 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 -0.022026 -0.040243 -0.056272 2 6 0 0.081691 -0.022221 1.456345 3 8 0 1.405614 -0.050595 1.957059 4 1 0 1.884619 0.724228 1.642544 5 1 0 -0.456551 0.869851 1.809940 6 1 0 -0.414135 -0.897949 1.875724 7 17 0 0.629700 -1.567674 -0.785309 8 1 0 -1.064053 0.030963 -0.364994 9 1 0 0.539301 0.776399 -0.510190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516275 0.000000 3 O 2.468150 1.415730 0.000000 4 H 2.665650 1.960206 0.963699 0.000000 5 H 2.121281 1.100239 2.082432 2.351660 0.000000 6 H 2.149887 1.090239 2.009007 2.823136 1.769532 7 Cl 1.813639 2.777364 3.228645 3.566806 3.722471 8 H 1.089128 2.152401 3.390846 3.633936 2.408968 9 H 1.089970 2.171280 2.742578 2.539068 2.526551 6 7 8 9 6 H 0.000000 7 Cl 2.935851 0.000000 8 H 2.511193 2.366665 0.000000 9 H 3.066768 2.361893 1.774119 0.000000 Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108011 0.849982 0.303212 2 6 0 -1.196900 0.452902 -0.359077 3 8 0 -1.730715 -0.781655 0.082738 4 1 0 -1.909372 -0.734236 1.028544 5 1 0 -1.909933 1.274467 -0.194329 6 1 0 -1.053533 0.347474 -1.434694 7 17 0 1.459005 -0.303407 -0.062570 8 1 0 0.430249 1.827942 -0.051692 9 1 0 0.018555 0.878198 1.389138 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1618214 3.2411707 2.8343841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 225 primitive gaussians, 154 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.7453259047 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 1.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236686/Gau-2753917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=59445484. 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) = -614.720038054 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 146 NBasis= 146 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 146 NOA= 21 NOB= 21 NVA= 125 NVB= 125 **** Warning!!: The largest alpha MO coefficient is 0.24729994D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=59449614. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 8.75D-15 3.33D-09 XBig12= 3.26D+01 2.12D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 8.75D-15 3.33D-09 XBig12= 4.08D+00 4.65D-01. 27 vectors produced by pass 2 Test12= 8.75D-15 3.33D-09 XBig12= 7.87D-02 4.38D-02. 27 vectors produced by pass 3 Test12= 8.75D-15 3.33D-09 XBig12= 2.00D-04 2.46D-03. 27 vectors produced by pass 4 Test12= 8.75D-15 3.33D-09 XBig12= 5.50D-07 1.05D-04. 18 vectors produced by pass 5 Test12= 8.75D-15 3.33D-09 XBig12= 8.20D-10 3.70D-06. 4 vectors produced by pass 6 Test12= 8.75D-15 3.33D-09 XBig12= 7.63D-13 1.85D-07. 3 vectors produced by pass 7 Test12= 8.75D-15 3.33D-09 XBig12= 1.01D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 160 with 30 vectors. Isotropic polarizability for W= 0.000000 44.04 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.54085 -19.13961 -10.24041 -10.23961 -9.45489 Alpha occ. eigenvalues -- -7.21949 -7.20975 -7.20957 -1.04265 -0.85812 Alpha occ. eigenvalues -- -0.74486 -0.63954 -0.52403 -0.49306 -0.47478 Alpha occ. eigenvalues -- -0.42018 -0.40694 -0.35650 -0.31224 -0.30148 Alpha occ. eigenvalues -- -0.29262 Alpha virt. eigenvalues -- -0.01215 0.00182 0.01685 0.02784 0.03994 Alpha virt. eigenvalues -- 0.05835 0.07169 0.08019 0.09055 0.09609 Alpha virt. eigenvalues -- 0.11336 0.11746 0.14313 0.15627 0.16774 Alpha virt. eigenvalues -- 0.18421 0.19780 0.20345 0.21840 0.22478 Alpha virt. eigenvalues -- 0.24051 0.25357 0.27163 0.29634 0.36982 Alpha virt. eigenvalues -- 0.38839 0.39731 0.42411 0.44946 0.46153 Alpha virt. eigenvalues -- 0.46669 0.48882 0.49316 0.49676 0.53071 Alpha virt. eigenvalues -- 0.54980 0.56224 0.59219 0.63114 0.64039 Alpha virt. eigenvalues -- 0.65559 0.67517 0.72787 0.78227 0.79317 Alpha virt. eigenvalues -- 0.84388 0.87046 0.92251 0.95954 0.98428 Alpha virt. eigenvalues -- 1.06396 1.06859 1.13040 1.15282 1.17356 Alpha virt. eigenvalues -- 1.19071 1.23442 1.28703 1.31266 1.37943 Alpha virt. eigenvalues -- 1.43813 1.51531 1.62439 1.69109 1.70378 Alpha virt. eigenvalues -- 1.77600 1.79112 1.88614 1.98817 2.00533 Alpha virt. eigenvalues -- 2.08600 2.11357 2.17015 2.17782 2.25472 Alpha virt. eigenvalues -- 2.26309 2.30235 2.36274 2.36832 2.38486 Alpha virt. eigenvalues -- 2.39198 2.42827 2.44761 2.48870 2.51342 Alpha virt. eigenvalues -- 2.55871 2.61321 2.63016 2.71639 2.72877 Alpha virt. eigenvalues -- 2.76975 2.80603 2.95295 3.12884 3.20074 Alpha virt. eigenvalues -- 3.25290 3.32439 3.32954 3.38043 3.42824 Alpha virt. eigenvalues -- 3.43781 3.50380 3.54036 3.54552 3.72287 Alpha virt. eigenvalues -- 3.89438 4.17565 4.19726 4.39741 5.03203 Alpha virt. eigenvalues -- 5.38029 5.75869 6.86691 6.96473 7.01245 Alpha virt. eigenvalues -- 7.15487 7.30089 9.76349 23.81359 23.91668 Alpha virt. eigenvalues -- 25.90999 25.96867 26.92697 49.92705 215.75571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064940 0.239164 -0.011985 -0.002100 -0.005293 -0.050677 2 C 0.239164 4.943687 0.162833 0.012934 0.356270 0.452839 3 O -0.011985 0.162833 8.096375 0.249198 -0.042676 -0.056432 4 H -0.002100 0.012934 0.249198 0.496724 -0.008928 0.009463 5 H -0.005293 0.356270 -0.042676 -0.008928 0.630237 -0.040677 6 H -0.050677 0.452839 -0.056432 0.009463 -0.040677 0.566946 7 Cl 0.236890 -0.017708 -0.005679 -0.009044 0.010407 -0.009977 8 H 0.418256 -0.052412 0.005752 0.000109 -0.001045 -0.003267 9 H 0.407387 -0.038093 -0.007961 0.002950 -0.005966 0.007286 7 8 9 1 C 0.236890 0.418256 0.407387 2 C -0.017708 -0.052412 -0.038093 3 O -0.005679 0.005752 -0.007961 4 H -0.009044 0.000109 0.002950 5 H 0.010407 -0.001045 -0.005966 6 H -0.009977 -0.003267 0.007286 7 Cl 16.922070 -0.050744 -0.053731 8 H -0.050744 0.576750 -0.040831 9 H -0.053731 -0.040831 0.589249 Mulliken charges: 1 1 C -0.296582 2 C -0.059514 3 O -0.389426 4 H 0.248693 5 H 0.107672 6 H 0.124495 7 Cl -0.022482 8 H 0.147434 9 H 0.139710 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009439 2 C 0.172653 3 O -0.140732 7 Cl -0.022482 APT charges: 1 1 C 0.322829 2 C 0.449563 3 O -0.583721 4 H 0.247043 5 H -0.067872 6 H 0.001994 7 Cl -0.316105 8 H -0.020269 9 H -0.033462 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.269098 2 C 0.383684 3 O -0.336677 7 Cl -0.316105 Electronic spatial extent (au): = 436.8895 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3416 Y= 2.4904 Z= 1.3119 Tot= 3.1182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7031 YY= -32.0371 ZZ= -29.2678 XY= -1.9878 XZ= -2.5723 YZ= -0.9290 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7004 YY= -0.0344 ZZ= 2.7349 XY= -1.9878 XZ= -2.5723 YZ= -0.9290 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9307 YYY= 0.6598 ZZZ= 3.1470 XYY= 1.9668 XXY= 0.9271 XXZ= 5.3161 XZZ= -6.0598 YZZ= -1.9747 YYZ= 0.9552 XYZ= 2.9565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.3930 YYYY= -116.6969 ZZZZ= -56.3333 XXXY= -9.8285 XXXZ= -16.7432 YYYX= 1.4139 YYYZ= -2.5503 ZZZX= -5.2705 ZZZY= -1.5750 XXYY= -82.5289 XXZZ= -67.3677 YYZZ= -29.5186 XXYZ= -4.5418 YYXZ= -3.9352 ZZXY= 4.3653 N-N= 1.617453259047D+02 E-N=-1.779135725688D+03 KE= 6.130100666301D+02 Exact polarizability: 50.457 -3.899 42.903 -1.037 0.020 38.772 Approx polarizability: 65.296 -7.331 61.975 -2.953 0.744 56.411 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0034 -3.0888 -0.0024 0.0008 0.0014 4.3004 Low frequencies --- 129.6364 235.0129 301.6342 Diagonal vibrational polarizability: 56.6728690 8.0751866 1.3610180 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 -- 129.6362 235.0129 301.6342 Red. masses -- 2.9467 1.7752 1.5094 Frc consts -- 0.0292 0.0578 0.0809 IR Inten -- 3.9835 70.8652 53.9548 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 -0.08 -0.00 -0.04 -0.07 -0.04 -0.03 0.09 2 6 -0.03 0.09 0.06 -0.08 0.01 0.03 0.08 -0.03 -0.10 3 8 0.23 -0.06 -0.06 -0.15 0.02 -0.04 0.03 0.05 0.05 4 1 0.60 -0.34 0.02 0.81 -0.37 0.17 0.71 -0.06 0.18 5 1 -0.11 -0.03 0.31 0.01 0.06 0.19 0.05 -0.00 -0.35 6 1 -0.18 0.28 0.02 -0.22 0.09 0.00 0.27 -0.21 -0.06 7 17 -0.12 -0.06 0.03 0.08 0.01 0.03 -0.06 0.01 -0.02 8 1 0.07 0.06 -0.25 -0.03 -0.05 -0.14 -0.00 0.04 0.30 9 1 0.09 0.32 -0.08 0.04 0.05 -0.07 -0.16 -0.22 0.08 4 5 6 A A A Frequencies -- 476.0175 655.4534 850.2498 Red. masses -- 2.6271 4.4912 2.0629 Frc consts -- 0.3507 1.1368 0.8787 IR Inten -- 19.8904 27.4345 8.8530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.11 -0.06 -0.22 0.34 0.17 0.16 0.17 -0.05 2 6 -0.17 0.11 -0.11 -0.13 0.04 -0.00 -0.00 0.02 -0.08 3 8 0.15 0.06 0.07 -0.01 -0.03 -0.01 -0.09 -0.12 0.03 4 1 -0.02 0.26 0.02 0.03 -0.11 0.00 -0.02 -0.02 0.04 5 1 -0.16 0.07 0.17 -0.40 -0.09 -0.49 -0.06 -0.08 0.12 6 1 -0.43 0.22 -0.15 0.32 -0.18 0.08 -0.27 0.00 -0.11 7 17 0.06 -0.03 0.02 0.13 -0.12 -0.05 -0.01 -0.01 0.01 8 1 -0.00 -0.01 0.36 -0.09 0.23 0.01 0.27 0.38 0.61 9 1 -0.34 -0.50 -0.07 -0.02 0.32 0.18 -0.09 -0.45 -0.05 7 8 9 A A A Frequencies -- 950.0061 1014.5947 1094.3843 Red. masses -- 2.0087 1.6043 3.7571 Frc consts -- 1.0681 0.9730 2.6512 IR Inten -- 8.0774 45.7977 48.6369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.09 -0.04 -0.02 0.01 -0.15 -0.14 -0.05 -0.08 2 6 0.20 -0.12 0.03 -0.01 -0.01 0.15 0.19 0.33 0.01 3 8 -0.02 0.05 -0.01 0.03 0.07 -0.03 -0.07 -0.21 0.08 4 1 -0.00 0.13 -0.01 -0.16 -0.46 -0.04 -0.12 -0.31 0.09 5 1 0.35 -0.07 0.54 -0.01 0.09 -0.31 0.28 0.42 -0.18 6 1 -0.22 0.25 -0.05 0.20 -0.36 0.21 0.33 0.08 0.07 7 17 0.01 -0.03 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 8 1 -0.41 0.22 0.07 -0.21 0.21 0.23 0.14 -0.16 -0.10 9 1 -0.36 -0.08 -0.06 0.11 -0.47 -0.13 -0.41 0.07 -0.12 10 11 12 A A A Frequencies -- 1150.8022 1258.3315 1322.2856 Red. masses -- 1.0871 1.1975 1.2277 Frc consts -- 0.8482 1.1172 1.2648 IR Inten -- 36.4603 5.1390 34.1745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.07 0.01 -0.06 -0.11 0.04 0.02 2 6 0.01 0.04 -0.00 0.03 -0.04 0.07 0.03 -0.02 -0.06 3 8 -0.02 -0.05 0.00 -0.02 0.02 -0.01 0.00 0.01 0.02 4 1 0.16 0.44 0.02 0.08 0.22 -0.00 -0.10 -0.26 0.01 5 1 -0.13 -0.09 -0.01 -0.33 -0.37 0.07 0.25 0.15 0.06 6 1 0.32 0.31 0.01 0.30 0.18 0.09 -0.25 -0.02 -0.10 7 17 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.01 0.01 8 1 -0.42 0.14 -0.02 0.69 -0.21 0.05 0.37 -0.17 -0.08 9 1 0.55 -0.24 0.01 -0.10 -0.13 -0.06 0.71 -0.25 0.08 13 14 15 A A A Frequencies -- 1373.4952 1419.7968 1474.2548 Red. masses -- 1.2366 1.2508 1.0985 Frc consts -- 1.3744 1.4856 1.4067 IR Inten -- 7.9722 30.2383 4.6906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 0.03 0.02 -0.01 -0.04 -0.06 -0.05 2 6 -0.08 -0.05 0.07 -0.09 -0.07 -0.06 0.01 -0.01 -0.01 3 8 0.01 -0.05 -0.05 0.01 0.02 0.05 0.00 0.01 0.01 4 1 0.20 0.54 -0.03 -0.13 -0.37 0.03 -0.04 -0.07 0.00 5 1 0.52 0.52 -0.04 0.26 0.19 0.18 0.01 -0.02 0.01 6 1 0.07 -0.17 0.11 0.63 0.52 -0.03 0.02 0.07 -0.01 7 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 0.22 -0.01 0.11 0.04 0.01 -0.02 0.06 0.19 0.67 9 1 -0.04 0.01 -0.01 -0.12 -0.05 -0.02 0.26 0.65 -0.03 16 17 18 A A A Frequencies -- 1490.5490 2968.2951 3065.6649 Red. masses -- 1.0818 1.0721 1.0591 Frc consts -- 1.4161 5.5656 5.8646 IR Inten -- 4.1766 49.5488 17.9224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.05 2 6 -0.02 0.05 -0.05 0.05 -0.06 -0.00 0.00 0.00 0.02 3 8 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 1 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 5 1 -0.01 -0.11 0.68 -0.65 0.72 0.16 -0.02 0.02 0.01 6 1 0.35 -0.62 0.08 0.04 -0.03 -0.15 0.03 -0.02 -0.20 7 17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 1 -0.02 0.01 0.01 -0.01 -0.05 0.02 0.18 0.51 -0.21 9 1 0.07 0.01 0.01 0.00 0.00 -0.04 -0.06 -0.00 0.78 19 20 21 A A A Frequencies -- 3094.0476 3123.9920 3820.9831 Red. masses -- 1.0905 1.1082 1.0664 Frc consts -- 6.1510 6.3721 9.1732 IR Inten -- 11.3683 12.0571 28.7423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 -0.05 0.07 0.00 -0.00 0.00 2 6 0.02 -0.02 -0.08 -0.00 0.00 0.02 -0.00 -0.00 -0.00 3 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.06 4 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.19 0.04 0.98 5 1 -0.10 0.10 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 6 1 -0.12 0.10 0.91 0.03 -0.03 -0.26 -0.00 0.00 0.01 7 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.10 0.30 -0.11 0.23 0.66 -0.24 -0.00 -0.00 0.00 9 1 0.00 -0.00 0.00 0.04 -0.01 -0.61 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 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 Molecular mass: 80.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 137.119411 556.817700 636.731336 X 0.999993 -0.003709 -0.000286 Y 0.003704 0.999868 -0.015793 Z 0.000345 0.015792 0.999875 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.63167 0.15555 0.13603 Rotational constants (GHZ): 13.16182 3.24117 2.83438 Zero-point vibrational energy 187033.1 (Joules/Mol) 44.70198 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 186.52 338.13 433.98 684.88 943.05 (Kelvin) 1223.32 1366.85 1459.78 1574.57 1655.75 1810.46 1902.47 1976.15 2042.77 2121.12 2144.57 4270.71 4410.81 4451.64 4494.73 5497.54 Zero-point correction= 0.071237 (Hartree/Particle) Thermal correction to Energy= 0.076289 Thermal correction to Enthalpy= 0.077233 Thermal correction to Gibbs Free Energy= 0.042866 Sum of electronic and zero-point Energies= -614.648801 Sum of electronic and thermal Energies= -614.643749 Sum of electronic and thermal Enthalpies= -614.642805 Sum of electronic and thermal Free Energies= -614.677172 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.872 16.138 72.332 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.053 Rotational 0.889 2.981 25.389 Vibrational 46.095 10.176 7.890 Vibration 1 0.612 1.924 2.951 Vibration 2 0.655 1.787 1.840 Vibration 3 0.694 1.671 1.408 Vibration 4 0.833 1.303 0.721 Q Log10(Q) Ln(Q) Total Bot 0.191912D-19 -19.716898 -45.399836 Total V=0 0.112171D+14 13.049879 30.048458 Vib (Bot) 0.864490D-32 -32.063240 -73.828339 Vib (Bot) 1 0.157274D+01 0.196656 0.452818 Vib (Bot) 2 0.836219D+00 -0.077680 -0.178865 Vib (Bot) 3 0.629906D+00 -0.200724 -0.462184 Vib (Bot) 4 0.352543D+00 -0.452788 -1.042584 Vib (V=0) 0.505286D+01 0.703537 1.619954 Vib (V=0) 1 0.215030D+01 0.332500 0.765609 Vib (V=0) 2 0.147430D+01 0.168586 0.388184 Vib (V=0) 3 0.130423D+01 0.115353 0.265611 Vib (V=0) 4 0.111179D+01 0.046023 0.105971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281263D+08 7.449112 17.152215 Rotational 0.789277D+05 4.897230 11.276288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033906 -0.000041691 0.000013805 2 6 -0.000013817 -0.000016565 -0.000021171 3 8 0.000005549 0.000001819 0.000004303 4 1 0.000016228 0.000006016 -0.000002775 5 1 -0.000005531 0.000004023 -0.000007399 6 1 -0.000005059 0.000002037 -0.000000035 7 17 -0.000010288 0.000028087 0.000011443 8 1 -0.000012850 0.000012410 0.000002381 9 1 -0.000008139 0.000003863 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041691 RMS 0.000014801 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031825 RMS 0.000010296 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 --- 0.00216 0.00350 0.04290 0.04822 0.05465 Eigenvalues --- 0.05959 0.10181 0.11883 0.12391 0.13403 Eigenvalues --- 0.16742 0.19984 0.21120 0.24109 0.28706 Eigenvalues --- 0.31094 0.33469 0.33728 0.34298 0.38041 Eigenvalues --- 0.52542 Angle between quadratic step and forces= 73.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031065 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86535 -0.00003 0.00000 -0.00010 -0.00010 2.86525 R2 3.42728 -0.00003 0.00000 -0.00023 -0.00023 3.42705 R3 2.05815 0.00001 0.00000 0.00005 0.00005 2.05820 R4 2.05974 -0.00000 0.00000 0.00001 0.00001 2.05976 R5 2.67534 0.00002 0.00000 0.00004 0.00004 2.67538 R6 2.07915 0.00000 0.00000 0.00002 0.00002 2.07917 R7 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R8 1.82113 0.00001 0.00000 0.00003 0.00003 1.82115 A1 1.96756 0.00001 0.00000 0.00013 0.00013 1.96769 A2 1.92564 -0.00001 0.00000 -0.00013 -0.00013 1.92551 A3 1.95122 0.00000 0.00000 -0.00004 -0.00004 1.95118 A4 1.85973 0.00001 0.00000 0.00014 0.00014 1.85986 A5 1.85306 -0.00000 0.00000 0.00007 0.00007 1.85314 A6 1.90254 -0.00000 0.00000 -0.00016 -0.00016 1.90238 A7 2.00045 0.00000 0.00000 0.00005 0.00005 2.00050 A8 1.87211 -0.00001 0.00000 -0.00013 -0.00013 1.87198 A9 1.92099 0.00000 0.00000 0.00006 0.00006 1.92105 A10 1.93913 0.00001 0.00000 0.00002 0.00002 1.93915 A11 1.84746 0.00000 0.00000 0.00001 0.00001 1.84747 A12 1.88090 0.00000 0.00000 -0.00001 -0.00001 1.88089 A13 1.91057 0.00002 0.00000 0.00009 0.00009 1.91066 D1 1.11149 0.00000 0.00000 -0.00015 -0.00015 1.11134 D2 -3.00995 0.00000 0.00000 -0.00019 -0.00019 -3.01014 D3 -0.96822 -0.00000 0.00000 -0.00025 -0.00025 -0.96847 D4 -3.09489 0.00001 0.00000 0.00002 0.00002 -3.09487 D5 -0.93314 0.00001 0.00000 -0.00003 -0.00003 -0.93317 D6 1.10859 0.00000 0.00000 -0.00008 -0.00008 1.10851 D7 -0.97461 -0.00000 0.00000 -0.00031 -0.00031 -0.97492 D8 1.18713 -0.00000 0.00000 -0.00035 -0.00035 1.18678 D9 -3.05432 -0.00001 0.00000 -0.00040 -0.00040 -3.05472 D10 1.05757 -0.00001 0.00000 -0.00105 -0.00105 1.05652 D11 -1.06801 0.00000 0.00000 -0.00093 -0.00093 -1.06894 D12 -3.10515 -0.00000 0.00000 -0.00094 -0.00094 -3.10609 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000916 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.548334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5163 -DE/DX = 0.0 ! ! R2 R(1,7) 1.8136 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,9) 1.09 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4157 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0902 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.7328 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.3309 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.7966 -DE/DX = 0.0 ! ! A4 A(7,1,8) 106.5544 -DE/DX = 0.0 ! ! A5 A(7,1,9) 106.1727 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.0074 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6172 -DE/DX = 0.0 ! ! A8 A(1,2,5) 107.2643 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.0648 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.1042 -DE/DX = 0.0 ! ! A11 A(3,2,6) 105.8516 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.7678 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.4676 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 63.6836 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -172.4575 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -55.4749 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -177.3241 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -53.4652 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 63.5174 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -55.8411 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) 68.0178 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -174.9996 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 60.5944 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) -61.1927 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -177.9119 -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 0.122679D+01 0.311819D+01 0.104012D+02 x -0.502056D+00 -0.127610D+01 -0.425661D+01 y 0.111934D+01 0.284507D+01 0.949013D+01 z -0.676258D-02 -0.171888D-01 -0.573355D-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 0.440438D+02 0.652662D+01 0.726185D+01 aniso 0.124159D+02 0.183985D+01 0.204711D+01 xx 0.412780D+02 0.611677D+01 0.680582D+01 yx -0.234108D+01 -0.346913D+00 -0.385993D+00 yy 0.456968D+02 0.677157D+01 0.753439D+01 zx -0.785186D+00 -0.116353D+00 -0.129460D+00 zy 0.628310D+01 0.931060D+00 0.103594D+01 zz 0.451567D+02 0.669154D+01 0.744534D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.10668605 0.06900820 -0.05176755 6 1.23888423 -2.45991116 -0.11666074 8 3.68650209 -2.39261599 -1.19466527 1 4.74577691 -1.27194861 -0.22587932 1 1.29945390 -3.17687519 1.83402221 1 0.16267946 -3.80438295 -1.24751085 17 -0.73007334 1.31824857 -3.18178973 1 -1.93243944 -0.11612128 0.88008243 1 1.00381911 1.50131835 0.92691187 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122679D+01 0.311819D+01 0.104012D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122679D+01 0.311819D+01 0.104012D+02 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 0.440438D+02 0.652662D+01 0.726185D+01 aniso 0.124159D+02 0.183985D+01 0.204711D+01 xx 0.424851D+02 0.629564D+01 0.700484D+01 yx -0.308370D+01 -0.456958D+00 -0.508434D+00 yy 0.430082D+02 0.637315D+01 0.709109D+01 zx 0.255666D+01 0.378858D+00 0.421536D+00 zy -0.549750D+01 -0.814645D+00 -0.906415D+00 zz 0.466383D+02 0.691108D+01 0.768962D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H5Cl1O1\ESSELMAN\09-M ar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C2H5OCl 2-chloroethanol isomer A\\0,1\C,-0.0220261662, -0.0402434368,-0.0562721013\C,0.0816909514,-0.0222211579,1.4563445509\ O,1.4056138844,-0.0505953326,1.9570587158\H,1.8846189771,0.7242277163, 1.6425443639\H,-0.4565514058,0.8698506885,1.8099402237\H,-0.4141347064 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SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 3 minutes 40.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 41.2 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 9 20:36:50 2025.