Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/240746/Gau-229401.inp" -scrdir="/scratch/webmo-1704971/240746/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 229402. 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 8-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB ------------------------------- #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 1.51628 B2 1.41573 B3 0.9637 B4 1.10024 B5 1.09024 B6 1.81364 B7 1.08913 B8 1.08997 A1 114.61721 A2 109.46768 A3 107.26426 A4 110.06482 A5 112.73282 A6 110.3309 A7 111.79668 D1 -60. D2 123.85886 D3 -119.15855 D4 63.68367 D5 -177.32411 D6 -55.84113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5163 estimate D2E/DX2 ! ! R2 R(1,7) 1.8136 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.4157 estimate D2E/DX2 ! ! R6 R(2,5) 1.1002 estimate D2E/DX2 ! ! R7 R(2,6) 1.0902 estimate D2E/DX2 ! ! R8 R(3,4) 0.9637 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.7328 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.3309 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.7967 estimate D2E/DX2 ! ! A4 A(7,1,8) 106.5544 estimate D2E/DX2 ! ! A5 A(7,1,9) 106.1728 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.0074 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.6172 estimate D2E/DX2 ! ! A8 A(1,2,5) 107.2643 estimate D2E/DX2 ! ! A9 A(1,2,6) 110.0648 estimate D2E/DX2 ! ! A10 A(3,2,5) 111.1042 estimate D2E/DX2 ! ! A11 A(3,2,6) 105.8516 estimate D2E/DX2 ! ! A12 A(5,2,6) 107.7678 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4677 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 63.6837 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -172.4575 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -55.4749 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -177.3241 estimate D2E/DX2 ! ! D5 D(8,1,2,5) -53.4652 estimate D2E/DX2 ! ! D6 D(8,1,2,6) 63.5173 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -55.8411 estimate D2E/DX2 ! ! D8 D(9,1,2,5) 68.0177 estimate D2E/DX2 ! ! D9 D(9,1,2,6) -174.9997 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 178.213 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 61.4937 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 1.516276 3 8 0 1.287055 0.000000 2.106003 4 1 0 1.768282 -0.786874 1.826780 5 1 0 -0.585379 0.872489 1.842804 6 1 0 -0.498954 -0.894292 1.890318 7 17 0 0.741575 -1.499386 -0.700853 8 1 0 -1.020164 0.047679 -0.378408 9 1 0 0.568252 0.837451 -0.404721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516276 0.000000 3 O 2.468149 1.415729 0.000000 4 H 2.661413 1.960205 0.963699 0.000000 5 H 2.121281 1.100240 2.082432 2.879838 0.000000 6 H 2.149887 1.090239 2.009007 2.270668 1.769532 7 Cl 1.813639 2.777364 3.228645 2.819703 3.722471 8 H 1.089128 2.152402 3.390846 3.651680 2.408969 9 H 1.089970 2.171281 2.742579 3.009668 2.526552 6 7 8 9 6 H 0.000000 7 Cl 2.935850 0.000000 8 H 2.511193 2.366666 0.000000 9 H 3.066768 2.361894 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 -0.102985 0.885240 -0.275345 2 6 0 1.223266 0.458657 0.323135 3 8 0 1.749692 -0.744062 -0.206613 4 1 0 1.128078 -1.463485 -0.049312 5 1 0 1.926890 1.293316 0.186084 6 1 0 1.112913 0.289033 1.394429 7 17 0 -1.436552 -0.296832 0.061685 8 1 0 -0.419268 1.838371 0.146206 9 1 0 -0.046442 0.978031 -1.359885 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0023902 3.3204429 2.8486115 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 162.3865218462 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 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=73273177. 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) = -614.722163310 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0028 ********************************************************************** 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 -- -101.55105 -19.13552 -10.24138 -10.23976 -9.46516 Alpha occ. eigenvalues -- -7.22952 -7.22022 -7.21989 -1.03993 -0.86511 Alpha occ. eigenvalues -- -0.74825 -0.63570 -0.53138 -0.48621 -0.47282 Alpha occ. eigenvalues -- -0.43440 -0.40536 -0.35354 -0.31895 -0.31132 Alpha occ. eigenvalues -- -0.29256 Alpha virt. eigenvalues -- -0.00736 0.00061 0.01969 0.02806 0.03725 Alpha virt. eigenvalues -- 0.06031 0.07586 0.07737 0.08719 0.09073 Alpha virt. eigenvalues -- 0.10775 0.11577 0.14725 0.15805 0.16087 Alpha virt. eigenvalues -- 0.17766 0.19261 0.20437 0.22605 0.23368 Alpha virt. eigenvalues -- 0.24155 0.25731 0.26192 0.30366 0.36573 Alpha virt. eigenvalues -- 0.38220 0.39365 0.42488 0.44233 0.45036 Alpha virt. eigenvalues -- 0.45766 0.46167 0.48731 0.49450 0.54024 Alpha virt. eigenvalues -- 0.55136 0.56162 0.59852 0.63249 0.63313 Alpha virt. eigenvalues -- 0.66168 0.68459 0.72412 0.78051 0.78999 Alpha virt. eigenvalues -- 0.83997 0.87016 0.92125 0.95884 0.99742 Alpha virt. eigenvalues -- 1.05916 1.06799 1.10427 1.15043 1.16793 Alpha virt. eigenvalues -- 1.21435 1.23618 1.29043 1.32215 1.37186 Alpha virt. eigenvalues -- 1.43485 1.52257 1.62024 1.69681 1.71359 Alpha virt. eigenvalues -- 1.77687 1.79342 1.89415 1.93575 2.02539 Alpha virt. eigenvalues -- 2.10008 2.12906 2.15515 2.19899 2.24471 Alpha virt. eigenvalues -- 2.26225 2.28906 2.35174 2.36138 2.38317 Alpha virt. eigenvalues -- 2.39991 2.42271 2.43494 2.46748 2.52775 Alpha virt. eigenvalues -- 2.54184 2.59346 2.64600 2.71349 2.75599 Alpha virt. eigenvalues -- 2.77354 2.80464 2.96784 3.12806 3.20393 Alpha virt. eigenvalues -- 3.26473 3.29952 3.34100 3.38069 3.42425 Alpha virt. eigenvalues -- 3.44305 3.50492 3.52510 3.54881 3.72852 Alpha virt. eigenvalues -- 3.89011 4.17376 4.19675 4.39542 5.03876 Alpha virt. eigenvalues -- 5.37806 5.76809 6.86608 6.97390 7.02018 Alpha virt. eigenvalues -- 7.14594 7.31009 9.75522 23.81315 23.91615 Alpha virt. eigenvalues -- 25.89793 25.95908 26.90896 49.92907 215.74681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204487 0.219442 0.009684 -0.031775 -0.063493 -0.008245 2 C 0.219442 4.899250 0.178800 0.004529 0.426172 0.401300 3 O 0.009684 0.178800 8.076692 0.274317 -0.045061 -0.053184 4 H -0.031775 0.004529 0.274317 0.459843 0.008554 -0.009036 5 H -0.063493 0.426172 -0.045061 0.008554 0.584353 -0.041380 6 H -0.008245 0.401300 -0.053184 -0.009036 -0.041380 0.608999 7 Cl 0.136393 0.031601 -0.028055 0.026617 0.013543 -0.017161 8 H 0.398652 -0.049712 0.006525 0.000480 -0.000637 -0.004495 9 H 0.409229 -0.037850 -0.005947 -0.000095 -0.003511 0.006818 7 8 9 1 C 0.136393 0.398652 0.409229 2 C 0.031601 -0.049712 -0.037850 3 O -0.028055 0.006525 -0.005947 4 H 0.026617 0.000480 -0.000095 5 H 0.013543 -0.000637 -0.003511 6 H -0.017161 -0.004495 0.006818 7 Cl 16.970920 -0.036053 -0.048205 8 H -0.036053 0.578513 -0.039693 9 H -0.048205 -0.039693 0.558808 Mulliken charges: 1 1 C -0.274374 2 C -0.073531 3 O -0.413770 4 H 0.266567 5 H 0.121460 6 H 0.116384 7 Cl -0.049600 8 H 0.146419 9 H 0.160445 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032490 2 C 0.164314 3 O -0.147204 7 Cl -0.049600 Electronic spatial extent (au): = 432.1417 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0312 Y= 1.4923 Z= 0.4339 Tot= 1.5544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2169 YY= -28.1399 ZZ= -32.2496 XY= 2.0226 XZ= 1.4432 YZ= -0.8289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3481 YY= 4.7289 ZZ= 0.6192 XY= 2.0226 XZ= 1.4432 YZ= -0.8289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.6197 YYY= -5.3341 ZZZ= -0.9174 XYY= 1.4911 XXY= 4.1506 XXZ= 2.7087 XZZ= 0.4121 YZZ= 0.1135 YYZ= 0.2025 XYZ= -0.4697 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -396.7700 YYYY= -109.1281 ZZZZ= -57.8789 XXXY= 18.5436 XXXZ= 1.0762 YYYX= -6.4945 YYYZ= 1.3428 ZZZX= 0.9117 ZZZY= -1.9773 XXYY= -79.5347 XXZZ= -75.5008 YYZZ= -31.0597 XXYZ= -1.9886 YYXZ= -1.0481 ZZXY= -0.6178 N-N= 1.623865218462D+02 E-N=-1.780265581523D+03 KE= 6.130075586332D+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 -0.001597590 0.006743939 -0.000467740 2 6 0.000228644 -0.014964866 -0.000052903 3 8 0.002476772 0.015253329 0.000757270 4 1 -0.002315819 -0.001078050 -0.002015915 5 1 0.009643650 -0.000949486 0.002583678 6 1 -0.010142714 -0.001035797 -0.002938380 7 17 0.001204089 -0.001767720 0.001052529 8 1 -0.000066947 -0.001091368 -0.000076240 9 1 0.000569915 -0.001109982 0.001157701 ------------------------------------------------------------------- Cartesian Forces: Max 0.015253329 RMS 0.005253410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010453207 RMS 0.003800243 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 --- 0.00551 0.01484 0.04748 0.05496 0.05839 Eigenvalues --- 0.06010 0.11845 0.14114 0.16000 0.16000 Eigenvalues --- 0.16000 0.22090 0.22277 0.25071 0.30728 Eigenvalues --- 0.33656 0.34785 0.34816 0.34914 0.43110 Eigenvalues --- 0.54685 RFO step: Lambda=-4.80636064D-03 EMin= 5.50651363D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04303611 RMS(Int)= 0.00172226 Iteration 2 RMS(Cart)= 0.00149130 RMS(Int)= 0.00104199 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00104199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86535 -0.00167 0.00000 -0.00534 -0.00534 2.86001 R2 3.42728 0.00155 0.00000 0.00605 0.00605 3.43334 R3 2.05815 0.00004 0.00000 0.00012 0.00012 2.05827 R4 2.05974 -0.00099 0.00000 -0.00279 -0.00279 2.05695 R5 2.67534 -0.00038 0.00000 -0.00087 -0.00087 2.67447 R6 2.07915 -0.00512 0.00000 -0.01499 -0.01499 2.06416 R7 2.06025 0.00448 0.00000 0.01271 0.01271 2.07297 R8 1.82113 0.00031 0.00000 0.00056 0.00056 1.82168 A1 1.96756 -0.00455 0.00000 -0.02329 -0.02336 1.94420 A2 1.92564 0.00131 0.00000 0.01041 0.01040 1.93604 A3 1.95122 -0.00039 0.00000 -0.00320 -0.00334 1.94788 A4 1.85973 0.00131 0.00000 0.00297 0.00302 1.86275 A5 1.85306 0.00166 0.00000 -0.00061 -0.00081 1.85226 A6 1.90254 0.00085 0.00000 0.01460 0.01454 1.91708 A7 2.00045 -0.00420 0.00000 -0.01922 -0.02122 1.97923 A8 1.87211 0.00541 0.00000 0.00178 -0.00094 1.87117 A9 1.92099 -0.00382 0.00000 0.00219 0.00100 1.92199 A10 1.93913 -0.00733 0.00000 -0.09745 -0.09848 1.84065 A11 1.84746 0.01045 0.00000 0.11280 0.11300 1.96046 A12 1.88090 -0.00055 0.00000 0.00127 0.00301 1.88391 A13 1.91057 -0.00589 0.00000 -0.03572 -0.03572 1.87486 D1 1.11149 0.00497 0.00000 0.07541 0.07522 1.18671 D2 -3.00995 -0.00327 0.00000 -0.06244 -0.06219 -3.07214 D3 -0.96822 -0.00290 0.00000 -0.05875 -0.05861 -1.02683 D4 -3.09489 0.00454 0.00000 0.07103 0.07074 -3.02415 D5 -0.93314 -0.00369 0.00000 -0.06682 -0.06667 -0.99981 D6 1.10859 -0.00333 0.00000 -0.06312 -0.06309 1.04550 D7 -0.97461 0.00627 0.00000 0.09469 0.09440 -0.88021 D8 1.18713 -0.00196 0.00000 -0.04316 -0.04301 1.14413 D9 -3.05432 -0.00159 0.00000 -0.03946 -0.03943 -3.09375 D10 -1.04720 -0.00044 0.00000 -0.04675 -0.04579 -1.09299 D11 3.11040 0.00120 0.00000 0.04092 0.03752 -3.13527 D12 1.07327 -0.00040 0.00000 0.02445 0.02690 1.10016 Item Value Threshold Converged? Maximum Force 0.010453 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.132499 0.001800 NO RMS Displacement 0.043163 0.001200 NO Predicted change in Energy=-2.535034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002692 -0.003604 0.005935 2 6 0 -0.008240 -0.037924 1.518987 3 8 0 1.285496 0.038177 2.087709 4 1 0 1.774289 -0.740651 1.798239 5 1 0 -0.529765 0.858951 1.860693 6 1 0 -0.569070 -0.911048 1.874600 7 17 0 0.739574 -1.509530 -0.688432 8 1 0 -1.017387 0.055006 -0.385592 9 1 0 0.588461 0.827690 -0.373940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513450 0.000000 3 O 2.448460 1.415271 0.000000 4 H 2.629306 1.936289 0.963994 0.000000 5 H 2.112328 1.092307 2.005088 2.805581 0.000000 6 H 2.153172 1.096967 2.094244 2.350786 1.770489 7 Cl 1.816843 2.756365 3.224964 2.800954 3.703912 8 H 1.089190 2.157413 3.379463 3.632580 2.435139 9 H 1.088492 2.165297 2.677481 2.929888 2.498997 6 7 8 9 6 H 0.000000 7 Cl 2.939365 0.000000 8 H 2.498543 2.372002 0.000000 9 H 3.069042 2.363120 1.782112 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 -0.092054 0.877985 -0.294733 2 6 0 1.205498 0.445187 0.353014 3 8 0 1.748421 -0.734572 -0.209476 4 1 0 1.115579 -1.445324 -0.055764 5 1 0 1.941879 1.227462 0.155726 6 1 0 1.077422 0.368015 1.439742 7 17 0 -1.434440 -0.292715 0.063569 8 1 0 -0.411938 1.847480 0.084859 9 1 0 -0.005503 0.916068 -1.379110 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1022545 3.3274969 2.8769472 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 162.7199055261 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= 1.26D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240746/Gau-229402.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 0.006284 0.001901 0.000891 Ang= 0.76 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=73273177. 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) = -614.724167636 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.001634366 0.002322813 -0.000283808 2 6 -0.001135113 0.003934180 -0.000377145 3 8 -0.001091803 -0.002652120 -0.000637978 4 1 0.002336877 -0.000890695 0.000384871 5 1 -0.001373488 0.000376313 0.000711751 6 1 0.001543459 -0.000031242 0.000353016 7 17 0.001023002 -0.001729663 -0.000449201 8 1 0.000310404 -0.000901260 -0.000351243 9 1 0.000021029 -0.000428325 0.000649736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003934180 RMS 0.001374524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003260557 RMS 0.001037049 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= -2.00D-03 DEPred=-2.54D-03 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 5.0454D-01 7.8509D-01 Trust test= 7.91D-01 RLast= 2.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00548 0.01484 0.05579 0.05711 0.05821 Eigenvalues --- 0.06180 0.11713 0.13808 0.15951 0.16000 Eigenvalues --- 0.17084 0.21565 0.22234 0.25090 0.30748 Eigenvalues --- 0.33815 0.34761 0.34880 0.34927 0.43140 Eigenvalues --- 0.54740 RFO step: Lambda=-1.74661692D-04 EMin= 5.47682792D-03 Quartic linear search produced a step of -0.14355. Iteration 1 RMS(Cart)= 0.02032081 RMS(Int)= 0.00025559 Iteration 2 RMS(Cart)= 0.00024388 RMS(Int)= 0.00012896 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86001 0.00042 0.00077 0.00019 0.00096 2.86096 R2 3.43334 0.00202 -0.00087 0.00801 0.00714 3.44048 R3 2.05827 -0.00021 -0.00002 -0.00050 -0.00051 2.05776 R4 2.05695 -0.00054 0.00040 -0.00184 -0.00144 2.05551 R5 2.67447 0.00085 0.00012 0.00152 0.00165 2.67612 R6 2.06416 0.00119 0.00215 0.00030 0.00245 2.06661 R7 2.07297 -0.00065 -0.00183 0.00071 -0.00112 2.07185 R8 1.82168 0.00179 -0.00008 0.00290 0.00282 1.82451 A1 1.94420 -0.00102 0.00335 -0.00957 -0.00622 1.93798 A2 1.93604 0.00101 -0.00149 0.00854 0.00705 1.94309 A3 1.94788 -0.00062 0.00048 -0.00385 -0.00338 1.94450 A4 1.86275 -0.00011 -0.00043 -0.00164 -0.00207 1.86068 A5 1.85226 0.00045 0.00012 -0.00166 -0.00155 1.85070 A6 1.91708 0.00030 -0.00209 0.00797 0.00588 1.92296 A7 1.97923 -0.00042 0.00305 -0.00582 -0.00257 1.97665 A8 1.87117 0.00070 0.00014 0.01164 0.01212 1.88329 A9 1.92199 0.00044 -0.00014 -0.00362 -0.00368 1.91831 A10 1.84065 0.00106 0.01414 -0.00320 0.01105 1.85170 A11 1.96046 -0.00140 -0.01622 0.00161 -0.01471 1.94575 A12 1.88391 -0.00025 -0.00043 0.00037 -0.00028 1.88363 A13 1.87486 0.00326 0.00513 0.01087 0.01600 1.89085 D1 1.18671 -0.00144 -0.01080 -0.03679 -0.04755 1.13916 D2 -3.07214 0.00007 0.00893 -0.03659 -0.02767 -3.09981 D3 -1.02683 0.00041 0.00841 -0.03144 -0.02305 -1.04988 D4 -3.02415 -0.00158 -0.01016 -0.03948 -0.04960 -3.07374 D5 -0.99981 -0.00007 0.00957 -0.03927 -0.02972 -1.02953 D6 1.04550 0.00026 0.00906 -0.03413 -0.02510 1.02040 D7 -0.88021 -0.00091 -0.01355 -0.02581 -0.03932 -0.91953 D8 1.14413 0.00060 0.00617 -0.02561 -0.01945 1.12468 D9 -3.09375 0.00093 0.00566 -0.02046 -0.01483 -3.10858 D10 -1.09299 0.00073 0.00657 0.00724 0.01366 -1.07933 D11 -3.13527 -0.00056 -0.00539 -0.00176 -0.00671 3.14121 D12 1.10016 -0.00017 -0.00386 -0.00111 -0.00526 1.09491 Item Value Threshold Converged? Maximum Force 0.003261 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.053674 0.001800 NO RMS Displacement 0.020341 0.001200 NO Predicted change in Energy=-1.465734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008478 0.000454 0.004972 2 6 0 -0.010955 -0.025994 1.518696 3 8 0 1.288071 0.019088 2.080799 4 1 0 1.772051 -0.764246 1.790427 5 1 0 -0.524618 0.873353 1.869835 6 1 0 -0.573070 -0.896854 1.876002 7 17 0 0.767978 -1.499960 -0.673659 8 1 0 -1.021818 0.033409 -0.392267 9 1 0 0.571507 0.837815 -0.376605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513957 0.000000 3 O 2.447539 1.416143 0.000000 4 H 2.634938 1.948836 0.965487 0.000000 5 H 2.122750 1.093606 2.014972 2.821830 0.000000 6 H 2.150506 1.096374 2.084403 2.350425 1.770881 7 Cl 1.820622 2.754221 3.188267 2.760645 3.711170 8 H 1.088918 2.162673 3.384058 3.634021 2.463701 9 H 1.087730 2.162775 2.687492 2.950242 2.499849 6 7 8 9 6 H 0.000000 7 Cl 2.943283 0.000000 8 H 2.492350 2.373556 0.000000 9 H 3.064860 2.364748 1.784937 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 -0.089603 0.894557 -0.287465 2 6 0 1.213259 0.449922 0.342548 3 8 0 1.719190 -0.752413 -0.208709 4 1 0 1.077758 -1.455195 -0.044919 5 1 0 1.964967 1.217310 0.137553 6 1 0 1.095643 0.374773 1.430002 7 17 0 -1.424080 -0.293198 0.063353 8 1 0 -0.414746 1.854541 0.110600 9 1 0 -0.009711 0.945361 -1.371067 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8591110 3.3850353 2.9010450 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 162.9123605360 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= 1.26D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240746/Gau-229402.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.000810 -0.001368 0.002525 Ang= -0.34 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=73273177. 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) = -614.724322558 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 -0.000612861 0.001762930 0.000089814 2 6 0.000305840 -0.000380018 0.000146287 3 8 -0.000432122 -0.000098209 0.000106126 4 1 -0.000210984 0.000088876 -0.000183266 5 1 0.000126283 0.000020562 0.000078364 6 1 0.000233072 0.000041270 0.000197466 7 17 0.000231592 -0.000802263 -0.000224006 8 1 0.000288116 -0.000474817 -0.000124854 9 1 0.000071064 -0.000158332 -0.000085931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762930 RMS 0.000441844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843496 RMS 0.000265975 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= -1.55D-04 DEPred=-1.47D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1335D-01 Trust test= 1.06D+00 RLast= 1.04D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.01483 0.05137 0.05636 0.05919 Eigenvalues --- 0.06216 0.11492 0.13918 0.15798 0.15993 Eigenvalues --- 0.18401 0.21174 0.22159 0.24306 0.30716 Eigenvalues --- 0.33851 0.34761 0.34817 0.34940 0.43788 Eigenvalues --- 0.55090 RFO step: Lambda=-1.75487934D-05 EMin= 5.37994355D-03 Quartic linear search produced a step of 0.06382. Iteration 1 RMS(Cart)= 0.00413371 RMS(Int)= 0.00001433 Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86096 0.00035 0.00006 0.00120 0.00126 2.86222 R2 3.44048 0.00084 0.00046 0.00373 0.00418 3.44466 R3 2.05776 -0.00024 -0.00003 -0.00073 -0.00077 2.05699 R4 2.05551 -0.00005 -0.00009 -0.00020 -0.00029 2.05522 R5 2.67612 -0.00062 0.00011 -0.00154 -0.00144 2.67468 R6 2.06661 -0.00002 0.00016 -0.00015 0.00001 2.06662 R7 2.07185 -0.00009 -0.00007 -0.00018 -0.00026 2.07159 R8 1.82451 -0.00012 0.00018 -0.00022 -0.00004 1.82447 A1 1.93798 -0.00042 -0.00040 -0.00323 -0.00363 1.93436 A2 1.94309 0.00032 0.00045 0.00215 0.00259 1.94568 A3 1.94450 0.00025 -0.00022 0.00274 0.00252 1.94702 A4 1.86068 -0.00022 -0.00013 -0.00449 -0.00462 1.85606 A5 1.85070 0.00007 -0.00010 -0.00012 -0.00022 1.85049 A6 1.92296 -0.00003 0.00038 0.00252 0.00288 1.92584 A7 1.97665 0.00000 -0.00016 -0.00044 -0.00061 1.97605 A8 1.88329 0.00011 0.00077 0.00161 0.00238 1.88568 A9 1.91831 0.00021 -0.00023 0.00158 0.00134 1.91965 A10 1.85170 -0.00007 0.00071 -0.00134 -0.00064 1.85106 A11 1.94575 -0.00023 -0.00094 -0.00199 -0.00293 1.94282 A12 1.88363 -0.00002 -0.00002 0.00065 0.00063 1.88426 A13 1.89085 -0.00043 0.00102 -0.00305 -0.00203 1.88882 D1 1.13916 0.00005 -0.00303 -0.00054 -0.00357 1.13559 D2 -3.09981 0.00004 -0.00177 -0.00140 -0.00317 -3.10298 D3 -1.04988 0.00020 -0.00147 0.00118 -0.00029 -1.05018 D4 -3.07374 -0.00029 -0.00317 -0.00688 -0.01005 -3.08380 D5 -1.02953 -0.00031 -0.00190 -0.00775 -0.00965 -1.03918 D6 1.02040 -0.00015 -0.00160 -0.00517 -0.00678 1.01363 D7 -0.91953 0.00008 -0.00251 -0.00006 -0.00257 -0.92210 D8 1.12468 0.00006 -0.00124 -0.00093 -0.00216 1.12251 D9 -3.10858 0.00022 -0.00095 0.00165 0.00071 -3.10786 D10 -1.07933 0.00007 0.00087 0.00539 0.00625 -1.07307 D11 3.14121 -0.00002 -0.00043 0.00452 0.00409 -3.13789 D12 1.09491 0.00016 -0.00034 0.00558 0.00525 1.10016 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.012008 0.001800 NO RMS Displacement 0.004135 0.001200 NO Predicted change in Energy=-9.373188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008753 0.003143 0.005128 2 6 0 -0.011719 -0.024706 1.519492 3 8 0 1.286909 0.016378 2.080901 4 1 0 1.769006 -0.765673 1.784072 5 1 0 -0.523040 0.874744 1.873784 6 1 0 -0.573096 -0.895725 1.877152 7 17 0 0.771276 -1.499995 -0.669305 8 1 0 -1.020717 0.029009 -0.395019 9 1 0 0.570801 0.839892 -0.378006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514623 0.000000 3 O 2.446987 1.415381 0.000000 4 H 2.629857 1.946797 0.965468 0.000000 5 H 2.125101 1.093609 2.013853 2.820015 0.000000 6 H 2.151958 1.096239 2.081602 2.347556 1.771180 7 Cl 1.822835 2.753251 3.182593 2.748409 3.712404 8 H 1.088512 2.164789 3.384594 3.628018 2.471926 9 H 1.087576 2.165030 2.690206 2.947561 2.503650 6 7 8 9 6 H 0.000000 7 Cl 2.942265 0.000000 8 H 2.493644 2.371566 0.000000 9 H 3.067019 2.366456 1.786267 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 -0.088123 0.898158 -0.287314 2 6 0 1.214159 0.449098 0.342361 3 8 0 1.714760 -0.754488 -0.209075 4 1 0 1.067093 -1.452318 -0.048799 5 1 0 1.970014 1.212675 0.138367 6 1 0 1.097368 0.371019 1.429560 7 17 0 -1.422418 -0.293222 0.063402 8 1 0 -0.417141 1.854093 0.116163 9 1 0 -0.010531 0.951671 -1.370798 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8243045 3.3937152 2.9056324 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 162.9468976690 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= 1.26D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240746/Gau-229402.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000752 -0.000165 0.000491 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=73273177. 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) = -614.724333417 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 -0.000402637 0.000610944 0.000296720 2 6 0.000121204 -0.000196493 0.000065454 3 8 0.000097550 -0.000005525 0.000123322 4 1 -0.000001794 0.000066934 -0.000088207 5 1 -0.000021916 0.000018114 -0.000115528 6 1 -0.000101710 0.000050134 -0.000072953 7 17 0.000200973 -0.000375733 -0.000165590 8 1 0.000067812 -0.000074106 -0.000014945 9 1 0.000040519 -0.000094270 -0.000028273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610944 RMS 0.000190611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457148 RMS 0.000098691 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= -1.09D-05 DEPred=-9.37D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4154D-02 Trust test= 1.16D+00 RLast= 2.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00539 0.01333 0.04631 0.05787 0.05999 Eigenvalues --- 0.06218 0.12622 0.14200 0.15513 0.16001 Eigenvalues --- 0.18171 0.19964 0.22012 0.23288 0.31280 Eigenvalues --- 0.33828 0.34735 0.34801 0.34921 0.45020 Eigenvalues --- 0.55157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.48473641D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43143 -0.43143 Iteration 1 RMS(Cart)= 0.00182072 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86222 -0.00009 0.00054 -0.00067 -0.00012 2.86210 R2 3.44466 0.00046 0.00180 0.00123 0.00303 3.44769 R3 2.05699 -0.00006 -0.00033 -0.00000 -0.00034 2.05665 R4 2.05522 -0.00004 -0.00013 -0.00011 -0.00023 2.05499 R5 2.67468 0.00010 -0.00062 0.00073 0.00011 2.67479 R6 2.06662 -0.00001 0.00000 -0.00000 -0.00000 2.06662 R7 2.07159 -0.00001 -0.00011 0.00002 -0.00009 2.07150 R8 1.82447 -0.00003 -0.00002 0.00003 0.00002 1.82449 A1 1.93436 -0.00005 -0.00156 0.00024 -0.00132 1.93304 A2 1.94568 0.00006 0.00112 0.00011 0.00122 1.94690 A3 1.94702 0.00007 0.00109 -0.00019 0.00089 1.94792 A4 1.85606 -0.00003 -0.00199 0.00060 -0.00139 1.85467 A5 1.85049 -0.00004 -0.00009 -0.00079 -0.00088 1.84961 A6 1.92584 -0.00001 0.00124 0.00002 0.00125 1.92708 A7 1.97605 0.00001 -0.00026 0.00021 -0.00005 1.97599 A8 1.88568 -0.00010 0.00103 -0.00158 -0.00055 1.88513 A9 1.91965 -0.00009 0.00058 -0.00118 -0.00061 1.91904 A10 1.85106 0.00004 -0.00028 0.00067 0.00040 1.85146 A11 1.94282 0.00011 -0.00126 0.00210 0.00083 1.94366 A12 1.88426 0.00003 0.00027 -0.00030 -0.00003 1.88424 A13 1.88882 -0.00005 -0.00088 0.00059 -0.00028 1.88854 D1 1.13559 0.00002 -0.00154 0.00056 -0.00098 1.13461 D2 -3.10298 0.00002 -0.00137 0.00049 -0.00087 -3.10386 D3 -1.05018 -0.00005 -0.00013 -0.00144 -0.00156 -1.05174 D4 -3.08380 -0.00001 -0.00434 0.00155 -0.00279 -3.08659 D5 -1.03918 -0.00002 -0.00416 0.00148 -0.00269 -1.04187 D6 1.01363 -0.00009 -0.00292 -0.00045 -0.00337 1.01025 D7 -0.92210 0.00007 -0.00111 0.00152 0.00041 -0.92169 D8 1.12251 0.00007 -0.00093 0.00145 0.00052 1.12303 D9 -3.10786 -0.00001 0.00031 -0.00048 -0.00017 -3.10804 D10 -1.07307 0.00004 0.00270 0.00284 0.00554 -1.06754 D11 -3.13789 0.00013 0.00176 0.00422 0.00598 -3.13190 D12 1.10016 0.00001 0.00227 0.00308 0.00534 1.10550 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.007375 0.001800 NO RMS Displacement 0.001820 0.001200 NO Predicted change in Energy=-1.742581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009041 0.004036 0.005904 2 6 0 -0.012088 -0.024640 1.520186 3 8 0 1.286634 0.015104 2.081621 4 1 0 1.769556 -0.764676 1.780170 5 1 0 -0.522888 0.875143 1.874384 6 1 0 -0.574778 -0.895221 1.876708 7 17 0 0.772369 -1.500720 -0.667661 8 1 0 -1.020363 0.028116 -0.395493 9 1 0 0.571268 0.839923 -0.377619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514557 0.000000 3 O 2.446936 1.415439 0.000000 4 H 2.627231 1.946664 0.965476 0.000000 5 H 2.124637 1.093609 2.014195 2.820138 0.000000 6 H 2.151425 1.096193 2.082195 2.349950 1.771126 7 Cl 1.824440 2.753337 3.181312 2.743723 3.712735 8 H 1.088335 2.165463 3.385040 3.625697 2.473313 9 H 1.087453 2.165511 2.690713 2.943924 2.503984 6 7 8 9 6 H 0.000000 7 Cl 2.941980 0.000000 8 H 2.492788 2.371772 0.000000 9 H 3.066943 2.367102 1.786796 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 -0.086906 0.899472 -0.287637 2 6 0 1.214583 0.448813 0.342376 3 8 0 1.713505 -0.755753 -0.208591 4 1 0 1.062381 -1.451308 -0.052435 5 1 0 1.971126 1.211604 0.137992 6 1 0 1.097061 0.372092 1.429548 7 17 0 -1.422203 -0.293112 0.063511 8 1 0 -0.417076 1.854492 0.116586 9 1 0 -0.010136 0.952346 -1.371087 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8073111 3.3956618 2.9062193 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 162.9343303972 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= 1.26D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240746/Gau-229402.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000007 0.000244 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=73273177. 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) = -614.724335594 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 -0.000061668 0.000045221 0.000171719 2 6 0.000079599 -0.000065464 -0.000061272 3 8 -0.000044916 0.000012390 0.000081875 4 1 0.000000416 0.000025415 -0.000065381 5 1 0.000003246 0.000023753 -0.000042364 6 1 -0.000039867 0.000011684 0.000009256 7 17 0.000058789 -0.000056929 -0.000066474 8 1 -0.000014930 0.000025397 0.000012742 9 1 0.000019332 -0.000021468 -0.000040101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171719 RMS 0.000055202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096702 RMS 0.000036953 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= -2.18D-06 DEPred=-1.74D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 8.4853D-01 3.6165D-02 Trust test= 1.25D+00 RLast= 1.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00529 0.00976 0.05106 0.05839 0.05924 Eigenvalues --- 0.06323 0.12322 0.14356 0.15587 0.16198 Eigenvalues --- 0.17907 0.20661 0.21937 0.22857 0.31342 Eigenvalues --- 0.33851 0.34778 0.34880 0.34977 0.45592 Eigenvalues --- 0.55168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.59186384D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78651 -0.91446 0.12795 Iteration 1 RMS(Cart)= 0.00111276 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86210 -0.00008 -0.00026 -0.00005 -0.00031 2.86179 R2 3.44769 0.00010 0.00185 -0.00066 0.00119 3.44888 R3 2.05665 0.00001 -0.00017 0.00013 -0.00004 2.05662 R4 2.05499 0.00001 -0.00015 0.00012 -0.00002 2.05497 R5 2.67479 -0.00003 0.00027 -0.00043 -0.00016 2.67463 R6 2.06662 0.00000 -0.00000 0.00006 0.00005 2.06668 R7 2.07150 0.00001 -0.00004 0.00006 0.00002 2.07153 R8 1.82449 -0.00000 0.00002 0.00002 0.00003 1.82452 A1 1.93304 0.00008 -0.00058 0.00072 0.00015 1.93319 A2 1.94690 -0.00004 0.00063 -0.00056 0.00007 1.94697 A3 1.94792 0.00004 0.00038 0.00010 0.00048 1.94840 A4 1.85467 -0.00000 -0.00050 0.00038 -0.00012 1.85455 A5 1.84961 -0.00007 -0.00067 -0.00016 -0.00083 1.84878 A6 1.92708 -0.00001 0.00061 -0.00044 0.00017 1.92726 A7 1.97599 0.00004 0.00004 0.00018 0.00022 1.97621 A8 1.88513 -0.00004 -0.00074 0.00025 -0.00049 1.88464 A9 1.91904 -0.00001 -0.00065 0.00067 0.00002 1.91906 A10 1.85146 -0.00000 0.00039 -0.00042 -0.00002 1.85144 A11 1.94366 0.00001 0.00103 -0.00077 0.00026 1.94391 A12 1.88424 0.00001 -0.00010 0.00007 -0.00004 1.88420 A13 1.88854 -0.00005 0.00004 -0.00040 -0.00037 1.88817 D1 1.13461 0.00001 -0.00031 0.00018 -0.00013 1.13448 D2 -3.10386 -0.00001 -0.00028 -0.00007 -0.00035 -3.10421 D3 -1.05174 -0.00003 -0.00119 0.00053 -0.00066 -1.05240 D4 -3.08659 0.00003 -0.00091 0.00076 -0.00015 -3.08673 D5 -1.04187 0.00002 -0.00088 0.00052 -0.00036 -1.04223 D6 1.01025 -0.00000 -0.00179 0.00112 -0.00067 1.00958 D7 -0.92169 0.00002 0.00065 -0.00016 0.00049 -0.92119 D8 1.12303 0.00000 0.00068 -0.00040 0.00028 1.12331 D9 -3.10804 -0.00002 -0.00023 0.00020 -0.00003 -3.10807 D10 -1.06754 0.00002 0.00356 0.00077 0.00432 -1.06321 D11 -3.13190 0.00006 0.00418 0.00063 0.00481 -3.12710 D12 1.10550 0.00004 0.00353 0.00120 0.00473 1.11023 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004430 0.001800 NO RMS Displacement 0.001113 0.001200 YES Predicted change in Energy=-3.731012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008944 0.004033 0.006431 2 6 0 -0.012324 -0.024841 1.520546 3 8 0 1.286084 0.014527 2.082516 4 1 0 1.769985 -0.763408 1.777826 5 1 0 -0.522897 0.875294 1.874263 6 1 0 -0.575738 -0.895051 1.876863 7 17 0 0.772704 -1.501130 -0.667650 8 1 0 -1.020129 0.028245 -0.395248 9 1 0 0.571927 0.839397 -0.377348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514395 0.000000 3 O 2.446904 1.415353 0.000000 4 H 2.625147 1.946356 0.965494 0.000000 5 H 2.124157 1.093638 2.014126 2.819921 0.000000 6 H 2.151308 1.096204 2.082308 2.351501 1.771135 7 Cl 1.825069 2.753889 3.181853 2.742108 3.713125 8 H 1.088314 2.165354 3.384985 3.624045 2.472936 9 H 1.087442 2.165700 2.690978 2.940936 2.503933 6 7 8 9 6 H 0.000000 7 Cl 2.942818 0.000000 8 H 2.492478 2.372223 0.000000 9 H 3.067069 2.366992 1.786877 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 -0.086317 0.899491 -0.287762 2 6 0 1.214911 0.448663 0.342279 3 8 0 1.713643 -0.756147 -0.208105 4 1 0 1.060428 -1.450444 -0.054999 5 1 0 1.971404 1.211351 0.137173 6 1 0 1.097579 0.372825 1.429544 7 17 0 -1.422565 -0.292930 0.063592 8 1 0 -0.416301 1.854651 0.116227 9 1 0 -0.010217 0.951685 -1.371281 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8076230 3.3945882 2.9053779 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 162.9206642200 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= 1.27D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240746/Gau-229402.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000093 -0.000002 0.000104 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=73273177. 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) = -614.724336104 A.U. after 7 cycles NFock= 7 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 0.000043783 -0.000094307 0.000019039 2 6 0.000014525 0.000014740 -0.000049487 3 8 -0.000014455 -0.000022801 0.000037907 4 1 0.000022370 0.000009763 -0.000022873 5 1 -0.000005007 0.000006822 -0.000018127 6 1 -0.000015419 -0.000000926 0.000015603 7 17 -0.000023688 0.000057057 0.000020737 8 1 -0.000015105 0.000017724 0.000003394 9 1 -0.000007005 0.000011927 -0.000006193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094307 RMS 0.000029343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064840 RMS 0.000016954 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.11D-07 DEPred=-3.73D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 8.29D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00480 0.00698 0.05149 0.05759 0.05973 Eigenvalues --- 0.06278 0.12229 0.14363 0.15776 0.15860 Eigenvalues --- 0.18902 0.21244 0.21986 0.24609 0.30803 Eigenvalues --- 0.33881 0.34763 0.34867 0.34978 0.45907 Eigenvalues --- 0.55431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.59251661D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43624 -0.39506 -0.04280 0.00161 Iteration 1 RMS(Cart)= 0.00051089 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 -0.00004 -0.00014 -0.00004 -0.00018 2.86161 R2 3.44888 -0.00006 0.00064 -0.00062 0.00001 3.44889 R3 2.05662 0.00001 -0.00003 0.00005 0.00002 2.05663 R4 2.05497 0.00001 -0.00002 0.00003 0.00002 2.05498 R5 2.67463 0.00001 -0.00006 0.00006 -0.00001 2.67462 R6 2.06668 0.00000 0.00002 -0.00001 0.00002 2.06669 R7 2.07153 0.00001 0.00001 0.00003 0.00004 2.07157 R8 1.82452 0.00001 0.00002 0.00000 0.00002 1.82454 A1 1.93319 0.00001 0.00002 0.00007 0.00009 1.93327 A2 1.94697 -0.00002 0.00008 -0.00015 -0.00007 1.94690 A3 1.94840 0.00000 0.00024 -0.00011 0.00013 1.94853 A4 1.85455 0.00001 -0.00010 0.00015 0.00005 1.85460 A5 1.84878 -0.00000 -0.00040 0.00027 -0.00013 1.84865 A6 1.92726 -0.00000 0.00012 -0.00020 -0.00007 1.92718 A7 1.97621 0.00002 0.00009 0.00007 0.00016 1.97638 A8 1.88464 -0.00002 -0.00024 -0.00004 -0.00028 1.88437 A9 1.91906 0.00000 -0.00002 0.00006 0.00004 1.91911 A10 1.85144 0.00000 0.00001 0.00007 0.00008 1.85152 A11 1.94391 -0.00001 0.00015 -0.00012 0.00003 1.94395 A12 1.88420 0.00000 -0.00002 -0.00005 -0.00007 1.88414 A13 1.88817 0.00002 -0.00017 0.00017 0.00001 1.88817 D1 1.13448 -0.00000 -0.00009 -0.00014 -0.00023 1.13425 D2 -3.10421 0.00000 -0.00018 -0.00003 -0.00021 -3.10442 D3 -1.05240 -0.00001 -0.00035 -0.00008 -0.00043 -1.05283 D4 -3.08673 0.00001 -0.00016 0.00001 -0.00015 -3.08689 D5 -1.04223 0.00001 -0.00025 0.00011 -0.00014 -1.04237 D6 1.00958 0.00000 -0.00042 0.00006 -0.00036 1.00922 D7 -0.92119 -0.00001 0.00024 -0.00045 -0.00021 -0.92140 D8 1.12331 -0.00000 0.00015 -0.00034 -0.00019 1.12312 D9 -3.10807 -0.00001 -0.00002 -0.00039 -0.00041 -3.10848 D10 -1.06321 0.00001 0.00210 0.00010 0.00221 -1.06101 D11 -3.12710 0.00002 0.00234 0.00007 0.00240 -3.12469 D12 1.11023 0.00002 0.00227 0.00014 0.00242 1.11265 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001928 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-7.944279D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008851 0.003949 0.006628 2 6 0 -0.012410 -0.024936 1.520648 3 8 0 1.285849 0.014112 2.082977 4 1 0 1.770321 -0.762899 1.776805 5 1 0 -0.522874 0.875402 1.874030 6 1 0 -0.576247 -0.894908 1.876946 7 17 0 0.772842 -1.501166 -0.667527 8 1 0 -1.020026 0.028246 -0.395098 9 1 0 0.572063 0.839266 -0.377211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514300 0.000000 3 O 2.446953 1.415349 0.000000 4 H 2.624316 1.946364 0.965505 0.000000 5 H 2.123875 1.093646 2.014190 2.819969 0.000000 6 H 2.151272 1.096226 2.082346 2.352410 1.771116 7 Cl 1.825075 2.753904 3.181904 2.741307 3.713014 8 H 1.088324 2.165226 3.384984 3.623411 2.472605 9 H 1.087450 2.165715 2.691263 2.939820 2.503654 6 7 8 9 6 H 0.000000 7 Cl 2.943116 0.000000 8 H 2.492255 2.372276 0.000000 9 H 3.067115 2.366900 1.786847 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 -0.086254 0.899434 -0.287784 2 6 0 1.214936 0.448684 0.342164 3 8 0 1.713680 -0.756291 -0.207840 4 1 0 1.059606 -1.450125 -0.056244 5 1 0 1.971262 1.211436 0.136633 6 1 0 1.097838 0.373309 1.429508 7 17 0 -1.422574 -0.292898 0.063629 8 1 0 -0.416126 1.854659 0.116172 9 1 0 -0.010359 0.951597 -1.371327 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8079764 3.3946020 2.9053295 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 162.9218093693 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= 1.27D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240746/Gau-229402.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000048 -0.000006 0.000017 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=73273177. 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) = -614.724336208 A.U. after 7 cycles NFock= 7 Conv=0.14D-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 0.000050056 -0.000090369 -0.000033767 2 6 -0.000008450 0.000025449 -0.000014938 3 8 -0.000013697 -0.000012934 0.000014788 4 1 0.000012105 0.000001182 -0.000010781 5 1 0.000003650 0.000003069 0.000004084 6 1 -0.000000554 -0.000001289 0.000009696 7 17 -0.000024469 0.000048940 0.000022587 8 1 -0.000008260 0.000011328 0.000003153 9 1 -0.000010381 0.000014625 0.000005179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090369 RMS 0.000025666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059162 RMS 0.000012004 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.04D-07 DEPred=-7.94D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.17D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00375 0.00682 0.04479 0.05882 0.06061 Eigenvalues --- 0.06284 0.12973 0.14269 0.15618 0.16149 Eigenvalues --- 0.18588 0.20151 0.22136 0.24636 0.31577 Eigenvalues --- 0.33839 0.34749 0.34820 0.34941 0.46252 Eigenvalues --- 0.55358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-6.82519952D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.68471 -0.68471 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035432 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86161 0.00000 -0.00012 0.00007 -0.00005 2.86156 R2 3.44889 -0.00006 0.00001 -0.00025 -0.00024 3.44865 R3 2.05663 0.00001 0.00001 0.00001 0.00003 2.05666 R4 2.05498 0.00000 0.00001 0.00001 0.00002 2.05500 R5 2.67462 -0.00000 -0.00000 -0.00000 -0.00001 2.67461 R6 2.06669 0.00000 0.00001 0.00000 0.00001 2.06670 R7 2.07157 0.00000 0.00003 -0.00000 0.00003 2.07159 R8 1.82454 0.00001 0.00001 0.00000 0.00002 1.82456 A1 1.93327 0.00001 0.00006 0.00008 0.00014 1.93341 A2 1.94690 -0.00001 -0.00005 -0.00009 -0.00014 1.94676 A3 1.94853 -0.00001 0.00009 -0.00013 -0.00004 1.94849 A4 1.85460 0.00001 0.00003 0.00011 0.00015 1.85475 A5 1.84865 0.00001 -0.00009 0.00016 0.00007 1.84872 A6 1.92718 -0.00000 -0.00005 -0.00010 -0.00015 1.92703 A7 1.97638 0.00000 0.00011 -0.00004 0.00007 1.97645 A8 1.88437 0.00001 -0.00019 0.00015 -0.00004 1.88433 A9 1.91911 0.00000 0.00003 0.00000 0.00003 1.91913 A10 1.85152 -0.00000 0.00006 -0.00004 0.00002 1.85153 A11 1.94395 -0.00001 0.00002 -0.00008 -0.00006 1.94389 A12 1.88414 -0.00000 -0.00005 0.00002 -0.00003 1.88411 A13 1.88817 0.00001 0.00000 0.00000 0.00001 1.88818 D1 1.13425 -0.00000 -0.00016 -0.00026 -0.00042 1.13383 D2 -3.10442 -0.00000 -0.00015 -0.00023 -0.00038 -3.10480 D3 -1.05283 0.00000 -0.00029 -0.00013 -0.00042 -1.05325 D4 -3.08689 0.00000 -0.00011 -0.00012 -0.00023 -3.08712 D5 -1.04237 0.00000 -0.00010 -0.00010 -0.00019 -1.04256 D6 1.00922 0.00001 -0.00024 0.00001 -0.00023 1.00899 D7 -0.92140 -0.00001 -0.00014 -0.00042 -0.00056 -0.92197 D8 1.12312 -0.00001 -0.00013 -0.00039 -0.00053 1.12259 D9 -3.10848 -0.00001 -0.00028 -0.00029 -0.00057 -3.10904 D10 -1.06101 0.00001 0.00151 0.00002 0.00153 -1.05947 D11 -3.12469 0.00000 0.00165 -0.00011 0.00153 -3.12316 D12 1.11265 0.00001 0.00165 -0.00007 0.00159 1.11423 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001302 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-3.412564D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,7) 1.8251 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0874 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4153 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.7685 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.549 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.6425 -DE/DX = 0.0 ! ! A4 A(7,1,8) 106.2607 -DE/DX = 0.0 ! ! A5 A(7,1,9) 105.9199 -DE/DX = 0.0 ! ! A6 A(8,1,9) 110.4195 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.238 -DE/DX = 0.0 ! ! A8 A(1,2,5) 107.9663 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.9566 -DE/DX = 0.0 ! ! A10 A(3,2,5) 106.0842 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.3801 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.953 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.1844 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 64.9876 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -177.8701 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -60.3225 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -176.8656 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -59.7233 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 57.8243 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -52.7925 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) 64.3498 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -178.1026 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -60.7912 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) -179.0316 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 63.7499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008851 0.003949 0.006628 2 6 0 -0.012410 -0.024936 1.520648 3 8 0 1.285849 0.014112 2.082977 4 1 0 1.770321 -0.762899 1.776805 5 1 0 -0.522874 0.875402 1.874030 6 1 0 -0.576247 -0.894908 1.876946 7 17 0 0.772842 -1.501166 -0.667527 8 1 0 -1.020026 0.028246 -0.395098 9 1 0 0.572063 0.839266 -0.377211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514300 0.000000 3 O 2.446953 1.415349 0.000000 4 H 2.624316 1.946364 0.965505 0.000000 5 H 2.123875 1.093646 2.014190 2.819969 0.000000 6 H 2.151272 1.096226 2.082346 2.352410 1.771116 7 Cl 1.825075 2.753904 3.181904 2.741307 3.713014 8 H 1.088324 2.165226 3.384984 3.623411 2.472605 9 H 1.087450 2.165715 2.691263 2.939820 2.503654 6 7 8 9 6 H 0.000000 7 Cl 2.943116 0.000000 8 H 2.492255 2.372276 0.000000 9 H 3.067115 2.366900 1.786847 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 -0.086254 0.899434 -0.287784 2 6 0 1.214936 0.448684 0.342164 3 8 0 1.713680 -0.756291 -0.207840 4 1 0 1.059606 -1.450125 -0.056244 5 1 0 1.971262 1.211436 0.136633 6 1 0 1.097838 0.373309 1.429508 7 17 0 -1.422574 -0.292898 0.063629 8 1 0 -0.416126 1.854659 0.116172 9 1 0 -0.010359 0.951597 -1.371327 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8079764 3.3946020 2.9053295 ********************************************************************** 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 -- -101.55069 -19.13688 -10.24198 -10.23905 -9.46473 Alpha occ. eigenvalues -- -7.22904 -7.21982 -7.21948 -1.04097 -0.86342 Alpha occ. eigenvalues -- -0.74796 -0.63586 -0.53358 -0.48745 -0.46841 Alpha occ. eigenvalues -- -0.43406 -0.40300 -0.35617 -0.31996 -0.31197 Alpha occ. eigenvalues -- -0.29489 Alpha virt. eigenvalues -- -0.00966 0.00090 0.02168 0.02835 0.03628 Alpha virt. eigenvalues -- 0.05953 0.07590 0.07676 0.08668 0.08955 Alpha virt. eigenvalues -- 0.10762 0.11648 0.14745 0.15715 0.16427 Alpha virt. eigenvalues -- 0.18251 0.19244 0.20498 0.22366 0.23253 Alpha virt. eigenvalues -- 0.23863 0.25554 0.26163 0.30594 0.36662 Alpha virt. eigenvalues -- 0.38164 0.39141 0.42251 0.44210 0.44935 Alpha virt. eigenvalues -- 0.45798 0.46380 0.48601 0.49486 0.54128 Alpha virt. eigenvalues -- 0.55492 0.56072 0.60456 0.63128 0.63549 Alpha virt. eigenvalues -- 0.66074 0.68162 0.72001 0.78375 0.78714 Alpha virt. eigenvalues -- 0.84437 0.87254 0.91614 0.95815 0.99945 Alpha virt. eigenvalues -- 1.06170 1.06434 1.10402 1.15142 1.16736 Alpha virt. eigenvalues -- 1.21425 1.23341 1.29204 1.31431 1.37669 Alpha virt. eigenvalues -- 1.44234 1.51716 1.62409 1.69130 1.72234 Alpha virt. eigenvalues -- 1.76549 1.79650 1.88627 1.95099 2.02517 Alpha virt. eigenvalues -- 2.09376 2.13366 2.16506 2.20984 2.23569 Alpha virt. eigenvalues -- 2.26967 2.28490 2.35070 2.36277 2.37702 Alpha virt. eigenvalues -- 2.41025 2.42233 2.44630 2.46718 2.51830 Alpha virt. eigenvalues -- 2.53701 2.60453 2.64538 2.70853 2.75417 Alpha virt. eigenvalues -- 2.76697 2.78971 2.96437 3.12132 3.21363 Alpha virt. eigenvalues -- 3.27119 3.31729 3.34189 3.37510 3.42406 Alpha virt. eigenvalues -- 3.43638 3.50800 3.52628 3.53699 3.72676 Alpha virt. eigenvalues -- 3.89842 4.17923 4.19857 4.39943 5.03533 Alpha virt. eigenvalues -- 5.39019 5.75245 6.87026 6.97153 7.01564 Alpha virt. eigenvalues -- 7.15044 7.30751 9.75622 23.81564 23.92052 Alpha virt. eigenvalues -- 25.89558 25.96149 26.89567 49.92807 215.74728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216315 0.207115 0.014664 -0.034388 -0.065748 -0.005005 2 C 0.207115 4.912610 0.179673 0.001748 0.435071 0.388158 3 O 0.014664 0.179673 8.069200 0.274700 -0.054590 -0.042495 4 H -0.034388 0.001748 0.274700 0.461894 0.009533 -0.007493 5 H -0.065748 0.435071 -0.054590 0.009533 0.590216 -0.041586 6 H -0.005005 0.388158 -0.042495 -0.007493 -0.041586 0.603083 7 Cl 0.136522 0.028503 -0.032810 0.028959 0.013599 -0.014795 8 H 0.400646 -0.050905 0.006432 0.000594 -0.000500 -0.003864 9 H 0.410114 -0.038848 -0.005395 -0.000188 -0.003873 0.006516 7 8 9 1 C 0.136522 0.400646 0.410114 2 C 0.028503 -0.050905 -0.038848 3 O -0.032810 0.006432 -0.005395 4 H 0.028959 0.000594 -0.000188 5 H 0.013599 -0.000500 -0.003873 6 H -0.014795 -0.003864 0.006516 7 Cl 16.979916 -0.036017 -0.047143 8 H -0.036017 0.574734 -0.038560 9 H -0.047143 -0.038560 0.555346 Mulliken charges: 1 1 C -0.280234 2 C -0.063124 3 O -0.409380 4 H 0.264642 5 H 0.117878 6 H 0.117481 7 Cl -0.056734 8 H 0.147440 9 H 0.162030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029237 2 C 0.172236 3 O -0.144738 7 Cl -0.056734 Electronic spatial extent (au): = 426.4899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0569 Y= 1.5524 Z= 0.3945 Tot= 1.6028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0418 YY= -28.4135 ZZ= -32.1070 XY= 2.1344 XZ= 1.3065 YZ= -0.7538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1877 YY= 4.4406 ZZ= 0.7471 XY= 2.1344 XZ= 1.3065 YZ= -0.7538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5566 YYY= -5.1654 ZZZ= -0.8768 XYY= 0.7110 XXY= 4.2661 XXZ= 2.4021 XZZ= 0.5799 YZZ= 0.2328 YYZ= 0.0920 XYZ= -0.4098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6876 YYYY= -110.2757 ZZZZ= -58.3078 XXXY= 18.2774 XXXZ= 0.2432 YYYX= -6.2696 YYYZ= 1.3510 ZZZX= 0.8241 ZZZY= -1.5483 XXYY= -79.5115 XXZZ= -74.1328 YYZZ= -31.2582 XXYZ= -2.0045 YYXZ= -1.3267 ZZXY= -0.4060 N-N= 1.629218093693D+02 E-N=-1.781342231266D+03 KE= 6.130117919087D+02 B after Tr= -0.003793 0.021223 -0.009384 Rot= 0.999971 -0.003140 -0.001225 0.006781 Ang= -0.87 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=1.5143002 B2=1.41534938 B3=0.96550476 B4=1.09364629 B5=1.0962255 B6=1.82507487 B7=1.08832425 B8=1.08744991 A1=113.23804103 A2=108.18436755 A3=107.96626325 A4=109.95664662 A5=110.76846311 A6=111.54900522 A7=111.6424853 D1=-60.79115127 D2=117.14228622 D3=-125.31009689 D4=64.98762715 D5=-176.86560528 D6=-52.79251486 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C2H5Cl1O1\ESSELMAN\08-A pr-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H5OCl 2-chloroethanol is omer A\\0,1\C,-0.0088505777,0.0039489228,0.0066276795\C,-0.0124097362, -0.0249361676,1.5206481849\O,1.2858487477,0.0141117389,2.0829772985\H, 1.7703206174,-0.7628987301,1.7768054853\H,-0.5228744282,0.8754021425,1 .87403031\H,-0.5762466709,-0.8949075797,1.8769458248\Cl,0.7728424751,- 1.5011655736,-0.6675270545\H,-1.020026115,0.0282460376,-0.3950977903\H ,0.5720630923,0.8392659507,-0.3772109163\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-614.7243362\RMSD=1.396e-09\RMSF=2.567e-05\Dipole=-0.5888123 ,0.2044629,-0.095494\Quadrupole=1.8886419,0.6482535,-2.5368954,-2.1870 101,-0.8441963,-2.4720278\PG=C01 [X(C2H5Cl1O1)]\\@ The archive entry for this job was punched. IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 6 minutes 20.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 30.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 8 08:44:18 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-1704971/240746/Gau-229402.chk" -------------------------------- C2H5OCl 2-chloroethanol isomer A -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0088505777,0.0039489228,0.0066276795 C,0,-0.0124097362,-0.0249361676,1.5206481849 O,0,1.2858487477,0.0141117389,2.0829772985 H,0,1.7703206174,-0.7628987301,1.7768054853 H,0,-0.5228744282,0.8754021425,1.87403031 H,0,-0.5762466709,-0.8949075797,1.8769458248 Cl,0,0.7728424751,-1.5011655736,-0.6675270545 H,0,-1.020026115,0.0282460376,-0.3950977903 H,0,0.5720630923,0.8392659507,-0.3772109163 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.8251 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0874 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4153 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0936 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0962 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9655 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.7685 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.549 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.6425 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 106.2607 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 105.9199 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 110.4195 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.238 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 107.9663 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.9566 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 106.0842 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 111.3801 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.953 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.1844 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 64.9876 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -177.8701 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -60.3225 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -176.8656 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) -59.7233 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) 57.8243 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) -52.7925 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) 64.3498 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) -178.1026 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -60.7912 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) -179.0316 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) 63.7499 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 -0.008851 0.003949 0.006628 2 6 0 -0.012410 -0.024936 1.520648 3 8 0 1.285849 0.014112 2.082977 4 1 0 1.770321 -0.762899 1.776805 5 1 0 -0.522874 0.875402 1.874030 6 1 0 -0.576247 -0.894908 1.876946 7 17 0 0.772842 -1.501166 -0.667527 8 1 0 -1.020026 0.028246 -0.395098 9 1 0 0.572063 0.839266 -0.377211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514300 0.000000 3 O 2.446953 1.415349 0.000000 4 H 2.624316 1.946364 0.965505 0.000000 5 H 2.123875 1.093646 2.014190 2.819969 0.000000 6 H 2.151272 1.096226 2.082346 2.352410 1.771116 7 Cl 1.825075 2.753904 3.181904 2.741307 3.713014 8 H 1.088324 2.165226 3.384984 3.623411 2.472605 9 H 1.087450 2.165715 2.691263 2.939820 2.503654 6 7 8 9 6 H 0.000000 7 Cl 2.943116 0.000000 8 H 2.492255 2.372276 0.000000 9 H 3.067115 2.366900 1.786847 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 -0.086254 0.899434 -0.287784 2 6 0 1.214936 0.448684 0.342164 3 8 0 1.713680 -0.756291 -0.207840 4 1 0 1.059606 -1.450125 -0.056244 5 1 0 1.971262 1.211436 0.136633 6 1 0 1.097838 0.373309 1.429508 7 17 0 -1.422574 -0.292898 0.063629 8 1 0 -0.416126 1.854659 0.116172 9 1 0 -0.010359 0.951597 -1.371327 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8079764 3.3946020 2.9053295 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 162.9218093693 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= 1.27D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240746/Gau-229402.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=73273177. 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) = -614.724336208 A.U. after 1 cycles NFock= 1 Conv=0.18D-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 0.33951093D+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=73225915. 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= 3.32D+01 2.27D+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= 5.15D+00 3.92D-01. 27 vectors produced by pass 2 Test12= 8.75D-15 3.33D-09 XBig12= 9.28D-02 5.40D-02. 27 vectors produced by pass 3 Test12= 8.75D-15 3.33D-09 XBig12= 2.75D-04 2.40D-03. 27 vectors produced by pass 4 Test12= 8.75D-15 3.33D-09 XBig12= 8.11D-07 1.55D-04. 16 vectors produced by pass 5 Test12= 8.75D-15 3.33D-09 XBig12= 1.39D-09 5.60D-06. 5 vectors produced by pass 6 Test12= 8.75D-15 3.33D-09 XBig12= 1.48D-12 1.68D-07. 2 vectors produced by pass 7 Test12= 8.75D-15 3.33D-09 XBig12= 1.68D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 158 with 30 vectors. Isotropic polarizability for W= 0.000000 43.88 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 -- -101.55069 -19.13688 -10.24198 -10.23905 -9.46473 Alpha occ. eigenvalues -- -7.22904 -7.21982 -7.21948 -1.04097 -0.86342 Alpha occ. eigenvalues -- -0.74796 -0.63586 -0.53358 -0.48745 -0.46841 Alpha occ. eigenvalues -- -0.43406 -0.40300 -0.35617 -0.31996 -0.31197 Alpha occ. eigenvalues -- -0.29489 Alpha virt. eigenvalues -- -0.00966 0.00090 0.02168 0.02835 0.03628 Alpha virt. eigenvalues -- 0.05953 0.07590 0.07676 0.08668 0.08955 Alpha virt. eigenvalues -- 0.10762 0.11648 0.14745 0.15715 0.16427 Alpha virt. eigenvalues -- 0.18251 0.19244 0.20498 0.22366 0.23253 Alpha virt. eigenvalues -- 0.23863 0.25554 0.26163 0.30594 0.36662 Alpha virt. eigenvalues -- 0.38164 0.39141 0.42251 0.44210 0.44935 Alpha virt. eigenvalues -- 0.45798 0.46380 0.48601 0.49486 0.54128 Alpha virt. eigenvalues -- 0.55492 0.56072 0.60456 0.63128 0.63549 Alpha virt. eigenvalues -- 0.66074 0.68162 0.72001 0.78375 0.78714 Alpha virt. eigenvalues -- 0.84437 0.87254 0.91614 0.95815 0.99945 Alpha virt. eigenvalues -- 1.06170 1.06434 1.10402 1.15142 1.16736 Alpha virt. eigenvalues -- 1.21425 1.23341 1.29204 1.31431 1.37669 Alpha virt. eigenvalues -- 1.44234 1.51716 1.62409 1.69130 1.72234 Alpha virt. eigenvalues -- 1.76549 1.79650 1.88627 1.95099 2.02517 Alpha virt. eigenvalues -- 2.09376 2.13366 2.16506 2.20984 2.23569 Alpha virt. eigenvalues -- 2.26967 2.28490 2.35070 2.36277 2.37702 Alpha virt. eigenvalues -- 2.41025 2.42233 2.44630 2.46718 2.51830 Alpha virt. eigenvalues -- 2.53701 2.60453 2.64538 2.70853 2.75417 Alpha virt. eigenvalues -- 2.76697 2.78971 2.96437 3.12132 3.21363 Alpha virt. eigenvalues -- 3.27119 3.31729 3.34189 3.37510 3.42406 Alpha virt. eigenvalues -- 3.43638 3.50800 3.52628 3.53699 3.72676 Alpha virt. eigenvalues -- 3.89842 4.17923 4.19857 4.39943 5.03533 Alpha virt. eigenvalues -- 5.39019 5.75245 6.87026 6.97153 7.01564 Alpha virt. eigenvalues -- 7.15044 7.30751 9.75622 23.81564 23.92052 Alpha virt. eigenvalues -- 25.89558 25.96149 26.89567 49.92807 215.74728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216314 0.207115 0.014664 -0.034388 -0.065748 -0.005005 2 C 0.207115 4.912610 0.179673 0.001748 0.435071 0.388158 3 O 0.014664 0.179673 8.069201 0.274700 -0.054590 -0.042495 4 H -0.034388 0.001748 0.274700 0.461893 0.009533 -0.007493 5 H -0.065748 0.435071 -0.054590 0.009533 0.590216 -0.041586 6 H -0.005005 0.388158 -0.042495 -0.007493 -0.041586 0.603083 7 Cl 0.136522 0.028503 -0.032810 0.028959 0.013599 -0.014795 8 H 0.400646 -0.050905 0.006432 0.000594 -0.000500 -0.003864 9 H 0.410114 -0.038848 -0.005395 -0.000188 -0.003873 0.006516 7 8 9 1 C 0.136522 0.400646 0.410114 2 C 0.028503 -0.050905 -0.038848 3 O -0.032810 0.006432 -0.005395 4 H 0.028959 0.000594 -0.000188 5 H 0.013599 -0.000500 -0.003873 6 H -0.014795 -0.003864 0.006516 7 Cl 16.979916 -0.036017 -0.047143 8 H -0.036017 0.574734 -0.038560 9 H -0.047143 -0.038560 0.555346 Mulliken charges: 1 1 C -0.280234 2 C -0.063123 3 O -0.409380 4 H 0.264642 5 H 0.117878 6 H 0.117481 7 Cl -0.056734 8 H 0.147440 9 H 0.162030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029237 2 C 0.172236 3 O -0.144739 7 Cl -0.056734 APT charges: 1 1 C 0.324120 2 C 0.429585 3 O -0.596070 4 H 0.269150 5 H -0.015926 6 H -0.042747 7 Cl -0.337550 8 H -0.017376 9 H -0.013186 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.293558 2 C 0.370912 3 O -0.326919 7 Cl -0.337550 Electronic spatial extent (au): = 426.4899 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0569 Y= 1.5524 Z= 0.3945 Tot= 1.6028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0418 YY= -28.4135 ZZ= -32.1070 XY= 2.1344 XZ= 1.3065 YZ= -0.7538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1877 YY= 4.4406 ZZ= 0.7471 XY= 2.1344 XZ= 1.3065 YZ= -0.7538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5566 YYY= -5.1654 ZZZ= -0.8768 XYY= 0.7110 XXY= 4.2661 XXZ= 2.4021 XZZ= 0.5799 YZZ= 0.2328 YYZ= 0.0920 XYZ= -0.4098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6876 YYYY= -110.2757 ZZZZ= -58.3078 XXXY= 18.2774 XXXZ= 0.2432 YYYX= -6.2696 YYYZ= 1.3510 ZZZX= 0.8241 ZZZY= -1.5483 XXYY= -79.5115 XXZZ= -74.1328 YYZZ= -31.2582 XXYZ= -2.0045 YYXZ= -1.3267 ZZXY= -0.4060 N-N= 1.629218093693D+02 E-N=-1.781342233648D+03 KE= 6.130117931673D+02 Exact polarizability: 50.054 3.842 43.714 -0.437 -0.223 37.876 Approx polarizability: 66.557 7.901 63.420 -2.531 -0.704 54.363 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 --- -2.7396 -0.0018 0.0003 0.0020 2.4739 7.1707 Low frequencies --- 143.6223 281.1028 373.3097 Diagonal vibrational polarizability: 12.8923611 15.3860072 17.3446002 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 -- 143.6221 281.1028 373.3096 Red. masses -- 4.2540 2.0023 1.2047 Frc consts -- 0.0517 0.0932 0.0989 IR Inten -- 7.8134 10.6719 118.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.16 -0.08 0.03 0.00 -0.13 -0.01 0.01 -0.01 2 6 -0.02 -0.10 0.07 -0.12 -0.04 0.11 -0.05 -0.02 0.03 3 8 0.31 0.09 -0.07 -0.09 0.04 -0.04 -0.05 0.02 -0.07 4 1 0.54 -0.13 -0.12 -0.23 0.09 -0.45 0.44 -0.24 0.84 5 1 -0.11 0.06 0.34 -0.03 -0.04 0.44 -0.02 -0.02 0.12 6 1 -0.19 -0.32 0.03 -0.41 -0.26 0.06 -0.09 -0.10 0.02 7 17 -0.16 0.07 0.04 0.09 0.00 0.04 0.03 0.01 -0.00 8 1 0.09 -0.06 -0.27 -0.02 0.07 -0.35 -0.01 0.03 -0.05 9 1 0.11 -0.35 -0.08 0.16 -0.23 -0.14 0.04 -0.02 -0.01 4 5 6 A A A Frequencies -- 470.6259 643.2525 858.5139 Red. masses -- 2.6795 4.2779 1.9277 Frc consts -- 0.3497 1.0429 0.8371 IR Inten -- 12.1917 34.1253 3.3136 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.11 0.04 0.21 0.35 -0.16 -0.14 0.17 0.06 2 6 0.16 0.10 0.12 0.10 0.02 -0.01 0.00 0.02 0.07 3 8 -0.14 0.08 -0.08 0.02 -0.03 0.00 0.07 -0.11 -0.03 4 1 -0.18 0.17 0.13 0.01 0.01 0.19 0.08 -0.13 -0.10 5 1 0.13 0.08 -0.09 0.38 -0.12 0.46 0.04 -0.08 -0.14 6 1 0.39 0.14 0.15 -0.33 -0.17 -0.07 0.29 0.00 0.09 7 17 -0.07 -0.03 -0.01 -0.12 -0.12 0.04 0.01 -0.01 -0.01 8 1 -0.00 0.01 -0.38 0.11 0.22 0.05 -0.27 0.40 -0.58 9 1 0.39 -0.52 0.04 -0.00 0.37 -0.17 0.12 -0.43 0.04 7 8 9 A A A Frequencies -- 929.1669 1048.2244 1082.9699 Red. masses -- 1.8773 1.5847 3.6552 Frc consts -- 0.9549 1.0259 2.5257 IR Inten -- 29.0171 1.6935 99.0770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.07 -0.04 -0.03 -0.01 -0.15 0.13 -0.05 0.07 2 6 0.18 0.10 0.03 -0.00 0.00 0.16 -0.19 0.30 0.01 3 8 0.01 -0.06 -0.02 0.01 -0.03 -0.04 0.09 -0.22 -0.10 4 1 -0.23 0.21 0.19 0.11 -0.14 -0.11 -0.24 0.12 0.17 5 1 0.33 0.06 0.52 -0.03 -0.09 -0.29 -0.36 0.49 0.14 6 1 -0.21 -0.27 -0.03 0.30 0.26 0.20 -0.30 0.09 -0.04 7 17 0.01 0.02 -0.01 -0.00 0.01 0.02 -0.01 -0.00 0.00 8 1 -0.38 -0.18 0.03 -0.38 -0.28 0.21 0.02 -0.11 0.12 9 1 -0.32 0.07 -0.05 0.26 0.52 -0.11 0.39 0.07 0.10 10 11 12 A A A Frequencies -- 1193.4607 1217.1816 1313.6315 Red. masses -- 1.1534 1.2366 1.2465 Frc consts -- 0.9680 1.0794 1.2673 IR Inten -- 4.6761 15.7223 29.6013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.06 0.01 -0.07 -0.12 -0.05 0.00 2 6 0.01 -0.07 -0.07 0.02 -0.03 0.10 0.03 0.06 -0.03 3 8 0.01 0.02 0.03 0.02 -0.02 -0.03 -0.02 0.00 0.01 4 1 -0.25 0.29 0.20 -0.23 0.25 0.18 0.13 -0.15 -0.12 5 1 -0.29 0.25 0.01 -0.31 0.26 -0.06 0.29 -0.17 0.10 6 1 0.26 -0.46 -0.07 0.19 0.00 0.12 -0.10 -0.01 -0.04 7 17 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.01 8 1 -0.23 -0.03 -0.06 0.68 0.23 0.06 0.54 0.20 -0.01 9 1 0.53 0.16 0.02 -0.30 0.05 -0.08 0.62 0.26 0.06 13 14 15 A A A Frequencies -- 1384.0320 1416.9540 1468.9716 Red. masses -- 1.1803 1.2568 1.1081 Frc consts -- 1.3321 1.4867 1.4088 IR Inten -- 7.7904 38.8512 10.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 -0.01 0.01 0.01 -0.04 0.06 -0.05 2 6 -0.02 0.09 -0.01 0.13 -0.04 -0.00 0.02 0.01 -0.00 3 8 -0.05 -0.02 0.04 -0.05 -0.02 0.01 -0.01 -0.00 0.00 4 1 0.30 -0.39 -0.25 0.24 -0.32 -0.20 0.04 -0.06 -0.04 5 1 -0.06 0.20 0.18 -0.46 0.56 0.03 -0.02 0.07 0.05 6 1 0.52 -0.52 -0.01 -0.41 0.24 -0.04 0.02 -0.00 -0.00 7 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.07 -0.00 -0.01 -0.07 0.05 -0.11 0.07 -0.22 0.66 9 1 -0.24 0.05 -0.04 0.08 0.08 0.02 0.24 -0.65 -0.05 16 17 18 A A A Frequencies -- 1492.7754 3007.0858 3061.8028 Red. masses -- 1.0873 1.0648 1.0956 Frc consts -- 1.4276 5.6730 6.0513 IR Inten -- 3.0135 39.4759 9.6060 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 0.01 -0.01 2 6 -0.04 -0.05 -0.06 -0.01 -0.01 -0.07 -0.05 -0.05 0.04 3 8 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.02 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.01 5 1 0.02 0.11 0.69 0.25 0.25 -0.08 0.63 0.62 -0.17 6 1 0.42 0.57 0.06 -0.10 -0.09 0.92 0.02 0.02 -0.33 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 -0.03 0.00 -0.03 0.01 -0.03 -0.02 0.05 -0.14 -0.07 9 1 0.04 0.03 0.01 0.01 0.00 -0.05 -0.01 -0.00 0.19 19 20 21 A A A Frequencies -- 3086.1027 3148.4784 3797.1327 Red. masses -- 1.0598 1.1112 1.0659 Frc consts -- 5.9468 6.4900 9.0545 IR Inten -- 20.5280 5.3020 34.1810 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.03 0.02 -0.04 -0.08 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 3 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.05 0.01 4 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.66 0.73 -0.15 5 1 0.16 0.15 -0.04 -0.01 -0.01 0.00 0.01 0.01 -0.00 6 1 0.01 0.01 -0.08 -0.00 -0.01 0.07 -0.00 0.00 0.00 7 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 1 -0.23 0.64 0.29 -0.21 0.56 0.24 -0.00 0.00 0.00 9 1 0.04 0.01 -0.62 -0.04 -0.03 0.76 -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 -- 140.907599 531.650308 621.182977 X 0.999904 0.002633 0.013580 Y -0.002483 0.999936 -0.011018 Z -0.013608 0.010983 0.999847 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.61469 0.16292 0.13943 Rotational constants (GHZ): 12.80798 3.39460 2.90533 Zero-point vibrational energy 187923.7 (Joules/Mol) 44.91485 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 206.64 404.44 537.11 677.13 925.50 (Kelvin) 1235.21 1336.86 1508.16 1558.15 1717.12 1751.25 1890.02 1991.31 2038.68 2113.52 2147.77 4326.53 4405.25 4440.21 4529.96 5463.23 Zero-point correction= 0.071576 (Hartree/Particle) Thermal correction to Energy= 0.076466 Thermal correction to Enthalpy= 0.077410 Thermal correction to Gibbs Free Energy= 0.043455 Sum of electronic and zero-point Energies= -614.652760 Sum of electronic and thermal Energies= -614.647870 Sum of electronic and thermal Enthalpies= -614.646926 Sum of electronic and thermal Free Energies= -614.680881 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.983 15.923 71.465 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.053 Rotational 0.889 2.981 25.346 Vibrational 46.206 9.962 7.066 Vibration 1 0.616 1.910 2.755 Vibration 2 0.681 1.709 1.527 Vibration 3 0.745 1.527 1.066 Vibration 4 0.828 1.315 0.736 Q Log10(Q) Ln(Q) Total Bot 0.102816D-19 -19.987939 -46.023929 Total V=0 0.860755D+13 12.934880 29.783661 Vib (Bot) 0.473384D-32 -32.324787 -74.430572 Vib (Bot) 1 0.141437D+01 0.150562 0.346682 Vib (Bot) 2 0.683556D+00 -0.165226 -0.380447 Vib (Bot) 3 0.486584D+00 -0.312843 -0.720347 Vib (Bot) 4 0.358214D+00 -0.445857 -1.026623 Vib (V=0) 0.396307D+01 0.598032 1.377019 Vib (V=0) 1 0.200015D+01 0.301062 0.693220 Vib (V=0) 2 0.134691D+01 0.129337 0.297810 Vib (V=0) 3 0.119768D+01 0.078342 0.180390 Vib (V=0) 4 0.111508D+01 0.047304 0.108922 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281263D+08 7.449112 17.152215 Rotational 0.772210D+05 4.887736 11.254427 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050062 -0.000090367 -0.000033762 2 6 -0.000008476 0.000025457 -0.000014951 3 8 -0.000013708 -0.000012931 0.000014787 4 1 0.000012124 0.000001171 -0.000010782 5 1 0.000003655 0.000003068 0.000004085 6 1 -0.000000546 -0.000001287 0.000009699 7 17 -0.000024468 0.000048941 0.000022589 8 1 -0.000008258 0.000011327 0.000003155 9 1 -0.000010384 0.000014621 0.000005180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090367 RMS 0.000025668 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059164 RMS 0.000012005 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 --- 0.00333 0.00598 0.04120 0.04820 0.05574 Eigenvalues --- 0.06195 0.10137 0.11672 0.12283 0.13509 Eigenvalues --- 0.17050 0.19769 0.21619 0.24388 0.29662 Eigenvalues --- 0.31854 0.32936 0.34250 0.34699 0.38296 Eigenvalues --- 0.51990 Angle between quadratic step and forces= 68.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048864 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86161 0.00000 0.00000 0.00004 0.00004 2.86165 R2 3.44889 -0.00006 0.00000 -0.00047 -0.00047 3.44842 R3 2.05663 0.00001 0.00000 0.00003 0.00003 2.05667 R4 2.05498 0.00000 0.00000 0.00003 0.00003 2.05501 R5 2.67462 -0.00000 0.00000 0.00001 0.00001 2.67463 R6 2.06669 0.00000 0.00000 -0.00000 -0.00000 2.06669 R7 2.07157 0.00000 0.00000 0.00003 0.00003 2.07159 R8 1.82454 0.00001 0.00000 0.00003 0.00003 1.82457 A1 1.93327 0.00001 0.00000 0.00012 0.00012 1.93339 A2 1.94690 -0.00001 0.00000 -0.00018 -0.00018 1.94672 A3 1.94853 -0.00001 0.00000 -0.00011 -0.00011 1.94842 A4 1.85460 0.00001 0.00000 0.00019 0.00019 1.85479 A5 1.84865 0.00001 0.00000 0.00021 0.00021 1.84886 A6 1.92718 -0.00000 0.00000 -0.00019 -0.00019 1.92699 A7 1.97638 0.00000 0.00000 0.00004 0.00004 1.97642 A8 1.88437 0.00001 0.00000 0.00003 0.00003 1.88440 A9 1.91911 0.00000 0.00000 0.00004 0.00004 1.91914 A10 1.85152 -0.00000 0.00000 -0.00002 -0.00002 1.85150 A11 1.94395 -0.00001 0.00000 -0.00010 -0.00010 1.94385 A12 1.88414 -0.00000 0.00000 0.00001 0.00001 1.88414 A13 1.88817 0.00001 0.00000 0.00002 0.00002 1.88819 D1 1.13425 -0.00000 0.00000 -0.00069 -0.00069 1.13356 D2 -3.10442 -0.00000 0.00000 -0.00066 -0.00066 -3.10508 D3 -1.05283 0.00000 0.00000 -0.00061 -0.00061 -1.05344 D4 -3.08689 0.00000 0.00000 -0.00048 -0.00048 -3.08737 D5 -1.04237 0.00000 0.00000 -0.00046 -0.00046 -1.04283 D6 1.00922 0.00001 0.00000 -0.00041 -0.00041 1.00882 D7 -0.92140 -0.00001 0.00000 -0.00095 -0.00095 -0.92236 D8 1.12312 -0.00001 0.00000 -0.00093 -0.00093 1.12219 D9 -3.10848 -0.00001 0.00000 -0.00088 -0.00088 -3.10936 D10 -1.06101 0.00001 0.00000 0.00193 0.00193 -1.05907 D11 -3.12469 0.00000 0.00000 0.00188 0.00188 -3.12281 D12 1.11265 0.00001 0.00000 0.00194 0.00194 1.11458 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001712 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-5.107966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,7) 1.8251 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0874 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4153 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.7685 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.549 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.6425 -DE/DX = 0.0 ! ! A4 A(7,1,8) 106.2607 -DE/DX = 0.0 ! ! A5 A(7,1,9) 105.9199 -DE/DX = 0.0 ! ! A6 A(8,1,9) 110.4195 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.238 -DE/DX = 0.0 ! ! A8 A(1,2,5) 107.9663 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.9566 -DE/DX = 0.0 ! ! A10 A(3,2,5) 106.0842 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.3801 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.953 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.1844 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 64.9876 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -177.8701 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -60.3225 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -176.8656 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -59.7233 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 57.8243 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -52.7925 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) 64.3498 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -178.1026 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -60.7912 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) -179.0316 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 63.7499 -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 0.630574D+00 0.160276D+01 0.534623D+01 x -0.588812D+00 -0.149661D+01 -0.499216D+01 y 0.204463D+00 0.519693D+00 0.173351D+01 z -0.954942D-01 -0.242722D+00 -0.809634D+00 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 0.438815D+02 0.650257D+01 0.723508D+01 aniso 0.125017D+02 0.185256D+01 0.206125D+01 xx 0.416088D+02 0.616578D+01 0.686036D+01 yx -0.392921D+01 -0.582249D+00 -0.647839D+00 yy 0.446648D+02 0.661865D+01 0.736424D+01 zx -0.115564D+01 -0.171248D+00 -0.190539D+00 zy 0.559684D+01 0.829366D+00 0.922794D+00 zz 0.453709D+02 0.672327D+01 0.748065D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01379279 -0.00644413 0.01614044 6 -2.70137692 -0.88277689 -0.42856103 8 -3.07869427 -1.93950606 -2.85643287 1 -2.70229316 -0.65837574 -4.09980406 1 -3.11172511 -2.39169456 0.92273371 1 -4.02103423 0.67297476 -0.06866250 17 0.78648414 2.60275608 -2.09252854 1 0.24329797 0.70044823 1.93028622 1 1.34507608 -1.49429818 -0.38724371 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.630574D+00 0.160276D+01 0.534623D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.630574D+00 0.160276D+01 0.534623D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.438815D+02 0.650257D+01 0.723508D+01 aniso 0.125017D+02 0.185256D+01 0.206125D+01 xx 0.423742D+02 0.627921D+01 0.698656D+01 yx 0.562623D+01 0.833721D+00 0.927639D+00 yy 0.457511D+02 0.677962D+01 0.754334D+01 zx -0.143454D+01 -0.212577D+00 -0.236524D+00 zy -0.392883D+01 -0.582192D+00 -0.647776D+00 zz 0.435192D+02 0.644888D+01 0.717534D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C2H5Cl1O1\ESSELMAN\08-A pr-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,-0.0088505777, 0.0039489228,0.0066276795\C,-0.0124097362,-0.0249361676,1.5206481849\O ,1.2858487477,0.0141117389,2.0829772985\H,1.7703206174,-0.7628987301,1 .7768054853\H,-0.5228744282,0.8754021425,1.87403031\H,-0.5762466709,-0 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RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 5 minutes 35.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.6 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 8 08:44:39 2025.